The ColabFit Exchange: Data for Advanced Materials Science

Welcome to the ColabFit Exchange! This is the world’s largest hub for the discovery, exploration and submission of datasets for the development of machine learning interatomic potentials (MLIPs) for materials science and chemistry. ColabFit datasets are carefully vetted and cleaned, and made available in a variety of standard formats including LMDB, Parquet and xyz. Content on the ColabFit Exchange is open source and freely available.

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Results: 455

OMol25_train_4M

Download Original Data Files 20.0 GB

Download Dataset Parquet Files 12.3 GB

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Description :

The Train 4M set from OMol25 (~4 million structure training subset). From the dataset creator: OMol25 represents the largest high quality molecular DF...

Authors :

Daniel S. Levine, Muhammed Shuaibi, Evan Walter Cl...

Elements :

Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl...

Source Data : https://huggingface.co/facebook/OMol25

Source Pub. : https://doi.org/10.48550/arXiv.2505.08762

# Configurations : 3,986,754

# Atoms : 218,680,957

# Elements : 83

Methods : DFT-ωB97M-V

Software : ORCA

Downloads : 370

PropMolFlow_QM9_CNOFH_2025

Download Original Data Files 5.5 MB

Download Dataset Parquet Files 12.2 MB

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Description :

This DFT dataset is curated in response to the growing interest in property-guided molecule genaration using generative AI models. Typically, the prop...

Authors :

Cheng Zeng, Jirui Jin, George Karypis, Mark Transt...

Elements :

C, F, H, N, O

Source Pub. : https://arxiv.org/abs/2505.21469

# Configurations : 10,773

# Atoms : 205,304

# Elements : 5

Methods : DFT-B3LYP

Software : Gaussian 16

Downloads : 323

OC20_IS2RES_val_ood_ads

Download Original Data Files 6.1 GB

Download Dataset Parquet Files 16.7 GB

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Description :

OC20_IS2RES_ood_ads is the out-of-domain validation set for the OC20 Initial Structure to Relaxed Structure (IS2RS) and Initial Structure to Relaxed E...

Authors :

Lowik Chanussot, Abhishek Das, Siddharth Goyal, Th...

Elements :

Ag, Al, As, Au, B, Bi, C, Ca, Cd, Cl, Co, Cr, Cs, Cu, Fe...

Source Data : https://fair-chem.github.io/catalysts/datasets/oc20.html

Source Pub. : https://doi.org/10.1021/acscatal.0c04525

# Configurations : 4,883,196

# Atoms : 390,308,139

# Elements : 56

Methods : DFT-rPBE

Software : VASP

Downloads : 293

Alexandria_geometry_optimization_paths_PBE_3D

Download Original Data Files 63.9 GB

Download Dataset Parquet Files 111.5 GB

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Description :

The Alexandria Materials Database contains theoretical crystal structures in 1D, 2D and 3D discovered by machine learning approaches using DFT with PB...

Authors :

Jonathan Schmidt, Noah Hoffmann, Hai-Chen Wang, Pe...

Elements :

Ac, Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce...

Source Data : https://alexandria.icams.rub.de/

Source Pub. : https://doi.org/10.1002/adma.202210788

# Configurations : 106,825,218

# Atoms : 1,313,552,132

# Elements : 89

Methods : DFT-PBE

Software : VASP

Downloads : 281

OC20_S2EF_train_2M

Download Original Data Files 3.6 GB

Download Dataset Parquet Files 6.5 GB

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Description :

OC20_S2EF_train_2M is the 2 million structure training subset of the OC20 Structure to Energy and Forces dataset. Features include potential energy, f...

Authors :

Lowik Chanussot, Abhishek Das, Siddharth Goyal, Th...

Elements :

Ag, Al, As, Au, B, Bi, C, Ca, Cd, Cl, Co, Cr, Cs, Cu, Fe...

Source Data : https://fair-chem.github.io/catalysts/datasets/oc20.html

Source Pub. : https://doi.org/10.1021/acscatal.0c04525

# Configurations : 2,000,000

# Atoms : 146,496,199

# Elements : 56

Methods : DFT-rPBE

Software : VASP

Downloads : 277

OC20_IS2RES_val_ood_cat

Download Original Data Files 6.4 GB

Download Dataset Parquet Files 17.4 GB

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Description :

OC20_IS2RES_val_ood_cat is the out-of-domain validation set for the OC20 Initial Structure to Relaxed Structure (IS2RS) and Initial Structure to Relax...

Authors :

Lowik Chanussot, Abhishek Das, Siddharth Goyal, Th...

Elements :

Ag, Al, As, Au, Bi, C, Ca, Cd, Cl, Co, Cr, Cs, Cu, Fe, G...

Source Data : https://fair-chem.github.io/catalysts/datasets/oc20.html

Source Pub. : https://doi.org/10.1021/acscatal.0c04525

# Configurations : 5,151,015

# Atoms : 411,767,380

# Elements : 55

Methods : DFT-rPBE

Software : VASP

Downloads : 275

OC20_IS2RES_val_id

Download Original Data Files 6.3 GB

Download Dataset Parquet Files 17.4 GB

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Description :

OC20_IS2RES_val_id is the in-domain validation set for the OC20 Initial Structure to Relaxed Structure (IS2RS) and Initial Structure to Relaxed Energy...

Authors :

Lowik Chanussot, Abhishek Das, Siddharth Goyal, Th...

Elements :

Ag, Al, As, Au, B, Bi, C, Ca, Cd, Cl, Co, Cr, Cs, Cu, Fe...

Source Data : https://fair-chem.github.io/catalysts/datasets/oc20.html

Source Pub. : https://doi.org/10.1021/acscatal.0c04525

# Configurations : 5,024,223

# Atoms : 406,465,318

# Elements : 56

Methods : DFT-rPBE

Software : VASP

Downloads : 264

OC20_IS2RES_val_ood_both

Download Original Data Files 4.7 GB

Download Dataset Parquet Files 12.7 GB

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Description :

OC20_IS2RES_ood_ads is the out-of-domain validation set for the OC20 Initial Structure to Relaxed Structure (IS2RS) and Initial Structure to Relaxed E...

Authors :

Lowik Chanussot, Abhishek Das, Siddharth Goyal, Th...

Elements :

Ag, Al, As, Au, Bi, C, Ca, Cd, Cl, Co, Cr, Cs, Cu, Fe, G...

Source Data : https://fair-chem.github.io/catalysts/datasets/oc20.html

Source Pub. : https://doi.org/10.1021/acscatal.0c04525

# Configurations : 3,665,193

# Atoms : 308,297,930

# Elements : 55

Methods : DFT-rPBE

Software : VASP

Downloads : 256

Co-Co_coupling_at_liquid_water-Cu(100)_interfaces_JC2021

Download Original Data Files 16.6 GB

Download Dataset Parquet Files 5.7 GB

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Description :

This dataset contains data from eight AIMD simulations run in VASP to study electrochemical *CO-*CO coupling -- coupling of two *CO molecules -- at th...

Authors :

Henrik H. Kristoffersen, Karen Chan

Elements :

C, Cs, Cu, H, Li, O

Source Data : https://doi.org/10.24435/materialscloud:p9-q7

Source Pub. : https://doi.org/10.1016/j.jcat.2021.02.023

# Configurations : 1,671,061

# Atoms : 226,245,754

# Elements : 6

Methods : DFT-RPBE+D3

Software : VASP

Downloads : 241

Chig-AIMD_scaffold_train

Download Original Data Files 9.3 GB

Download Dataset Parquet Files 12.5 GB

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Description :

Training configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We...

Authors :

Tong Wang, Xinheng He, Mingyu Li, Bin Shao, Tie-Ya...

Elements :

C, H, N, O

Source Data : https://doi.org/10.1038/s41597-023-02465-9

Source Pub. : https://doi.org/10.6084/m9.figshare.22786730.v4

# Configurations : 1,592,662

# Atoms : 264,381,892

# Elements : 4

Methods : DFT-M06-2X

Software : ORCA 4.2.1

Downloads : 184

Chig-AIMD_random_train

Download Original Data Files 9.3 GB

Download Dataset Parquet Files 12.5 GB

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Description :

Training configurations from the 'random' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We s...

Authors :

Tong Wang, Xinheng He, Mingyu Li, Bin Shao, Tie-Ya...

Elements :

C, H, N, O

Source Data : https://doi.org/10.1038/s41597-023-02465-9

Source Pub. : https://doi.org/10.6084/m9.figshare.22786730.v4

# Configurations : 1,592,677

# Atoms : 264,384,382

# Elements : 4

Methods : DFT-M06-2X

Software : ORCA 4.2.1

Downloads : 168

ANI-1x

Download Original Data Files 4.4 GB

Download Dataset Parquet Files 319.3 MB

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Description :

ANI-1x contains DFT calculations for approximately 5 million molecular conformations. From an initial training set, an active learning method was used...

Authors :

Justin S. Smith, Roman Zubatyuk, Benjamin Nebgen, ...

Elements :

C, H, N, O

Source Data : https://doi.org/10.6084/m9.figshare.c.4712477.v1

Source Pub. : https://doi.org/10.1038/s41597-020-0473-z

Other Links :

https://doi.org/10.1063/1.5023802 https://doi.org/10.1038/s41467-019-10827-4 https://doi.org/10.1126/sciadv.aav6490 https://github.com/aiqm/ANI1x_datasets

# Configurations : 308,645

# Atoms : 5,229,919

# Elements : 4

Methods : DFT-ωB97X

Software : Gaussian 09

Downloads : 156

OC22-IS2RE-Validation-out-of-domain

Download Original Data Files 9.4 GB

Download Dataset Parquet Files 2.0 GB

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Description :

Out-of-domain validation configurations for the initial structure to relaxed total energy (IS2RE) task of OC22. Open Catalyst 2022 (OC22) is a databas...

Authors :

Richard Tran, Janice Lan, Muhammed Shuaibi, Brando...

Elements :

Au, Ba, Be, Bi, C, Ca, Cd, Ce, Co, Cr, Cs, Cu, Fe, Ga, G...

Source Data : https://fair-chem.github.io/catalysts/datasets/oc22.html

Source Pub. : https://doi.org/10.1021/acscatal.2c05426

Other Links :

https://opencatalystproject.org/

# Configurations : 520,744

# Atoms : 42,168,125

# Elements : 52

Methods : DFT-PBE+U

Software : VASP

Downloads : 151

OMat24_train_rattled_relax

Download Original Data Files 10.6 GB

Download Dataset Parquet Files 7.4 GB

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Description :

The rattled-relax training split of OMat24 (Open Materials 2024). OMat24 is a large-scale open dataset of density functional theory (DFT) calculations...

Authors :

Luis Barroso-Luque, Muhammed Shuaibi, Xiang Fu, Br...

Elements :

Ac, Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce...

Source Data : https://fair-chem.github.io/inorganic_materials/datasets/omat24.html

Source Pub. : https://doi.org/10.48550/arXiv.2410.12771

Other Links :

https://doi.org/10.1002/adma.202210788 https://huggingface.co/datasets/fairchem/OMAT24

# Configurations : 9,433,298

# Atoms : 78,952,123

# Elements : 87

Methods : DFT-PBE+U

Software : VASP

Downloads : 149

rMD17

Download Original Data Files 889.4 MB

Download Dataset Parquet Files 1.1 GB

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Description :

A dataset of 10 molecules (aspirin, azobenzene, benzene, ethanol, malonaldehyde, naphthalene, paracetamol, salicylic, toluene, uracil) with 100,000 st...

Authors :

Anders S. Christensen, O. Anatole von Lilienfeld

Elements :

C, H, N, O

Source Data : https://doi.org/10.6084/m9.figshare.12672038.v3

Source Pub. : https://doi.org/10.1088/2632-2153/abba6f

Other Links :

https://doi.org/10.48550/arXiv.2007.09593

# Configurations : 999,906

# Atoms : 15,598,381

# Elements : 4

Methods : DFT-PBE

Software : ORCA 4.0.1

Downloads : 148

Matbench_mp_e_form

Download Original Data Files 137.8 MB

Download Dataset Parquet Files 128.3 MB

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Description :

Matbench v0.1 test dataset for predicting DFT formation energy from structure. Adapted from Materials Project database. Entries having formation energ...

Authors :

Alexander Dunn, Qi Wang, Alex Ganose, Daniel Dopp,...

Elements :

Ac, Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl...

Source Data : https://matbench.materialsproject.org/

Source Pub. : https://doi.org/10.1038/s41524-020-00406-3

Other Links :

https://doi.org/10.1016/j.commatsci.2014.10.037

# Configurations : 132,741

# Atoms : 3,869,238

# Elements : 84

Methods : DFT-undefined

Software : VASP

Downloads : 145

QM-22_n-tetradecane_train

Download Original Data Files 303.0 MB

Download Dataset Parquet Files 472.4 MB

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Description :

The n-tetradecane training split of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset,...

Authors :

Chen Qu, Paul L. Houston, Thomas Allison, Barry I....

Elements :

C, H

Source Data : https://github.com/jmbowma/QM-22

Source Pub. : https://doi.org/10.1021/acs.jctc.4c00932

Other Links :

https://doi.org/10.1063/5.0089200

# Configurations : 253,646

# Atoms : 11,160,424

# Elements : 2

Methods : DFT-B3LYP

Software : Gaussian 16

Downloads : 144

COMP6v2-B973c-def2mTZVP

Download Original Data Files 129.8 MB

Download Dataset Parquet Files 299.7 MB

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Description :

COMP6v2-B973c-def2mTZVP is the portion of COMP6v2 calculated at the B973c/def2mTZVP level of theory. COmprehensive Machine-learning Potential (COMP6) ...

Authors :

Kate Huddleston, Roman Zubatyuk, Justin Smith, Adr...

Elements :

C, Cl, F, H, N, O, S

Source Data : https://doi.org/10.5281/zenodo.10126157

Source Pub. : https://doi.org/10.1021/acs.jctc.0c00121

# Configurations : 156,317

# Atoms : 3,785,763

# Elements : 7

Methods : DFT-B973c

Software : ORCA 4.2.1

Downloads : 141

QM-22_Acetaldehyde_singlet

Download Original Data Files 24.1 MB

Download Dataset Parquet Files 77.0 MB

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Description :

The Acetaldehyde (singlet) set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules o...

Authors :

Yong-Chang Han, Benjamin C. Shepler, Joel M. Bowma...

Elements :

C, H, O

Source Data : https://github.com/jmbowma/QM-22

Source Pub. : https://doi.org/10.1021/jz200719x

Other Links :

https://doi.org/10.1063/5.0089200

# Configurations : 202,518

# Atoms : 1,417,626

# Elements : 3

Methods : CCSD(T), MRCI

Software : MOLPRO

Downloads : 140

sAlex_validation

Download Original Data Files 393.0 MB

Download Dataset Parquet Files 356.1 MB

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Description :

The validation split of sAlex. sAlex is a subsample of the Alexandria dataset that was used to fine tune the OMat24 (Open Materials 2024) models. From...

Authors :

Luis Barroso-Luque, Muhammed Shuaibi, Xiang Fu, Br...

Elements :

Ac, Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl...

Source Data : https://fair-chem.github.io/inorganic_materials/datasets/omat24.html

Source Pub. : https://doi.org/10.48550/arXiv.2410.12771

Other Links :

https://doi.org/10.1002/adma.202210788 https://huggingface.co/datasets/fairchem/OMAT24 https://alexandria.icams.rub.de/

# Configurations : 547,885

# Atoms : 5,670,890

# Elements : 86

Methods : DFT-PBE+U

Software : VASP

Downloads : 138

OC22-S2EF-Validation-in-domain

Download Original Data Files 9.4 GB

Download Dataset Parquet Files 1.5 GB

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Description :

In-domain validation configurations for the structure to total energy and forces (S2EF) task of OC22. Open Catalyst 2022 (OC22) is a database of train...

Authors :

Richard Tran, Janice Lan, Muhammed Shuaibi, Brando...

Elements :

Ag, Al, As, Au, Ba, Be, Bi, C, Ca, Cd, Ce, Co, Cr, Cs, C...

Source Data : https://fair-chem.github.io/catalysts/datasets/oc22.html

Source Pub. : https://doi.org/10.1021/acscatal.2c05426

Other Links :

https://opencatalystproject.org/

# Configurations : 405,444

# Atoms : 31,860,942

# Elements : 57

Methods : DFT-PBE+U

Software : VASP

Downloads : 137

Chig-AIMD_random_test

Download Original Data Files 9.3 GB

Download Dataset Parquet Files 1.6 GB

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Description :

Test configurations from the 'random' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We seque...

Authors :

Tong Wang, Xinheng He, Mingyu Li, Bin Shao, Tie-Ya...

Elements :

C, H, N, O

Source Data : https://doi.org/10.1038/s41597-023-02465-9

Source Pub. : https://doi.org/10.6084/m9.figshare.22786730.v4

# Configurations : 198,983

# Atoms : 33,031,178

# Elements : 4

Methods : DFT-M06-2X

Software : ORCA 4.2.1

Downloads : 134

QM-22_n-syn-CH3CHOO

Download Original Data Files 16.8 MB

Download Dataset Parquet Files 62.9 MB

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Description :

The n-syn-CH3CHOO set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 at...

Authors :

Nathanael M. Kidwell, Hongwei Li, Xiaohong Wang, J...

Elements :

C, H, O

Source Data : https://github.com/jmbowma/QM-22

Source Pub. : https://doi.org/10.1038/nchem.2488

Other Links :

https://doi.org/10.1063/5.0089200

# Configurations : 159,474

# Atoms : 1,275,792

# Elements : 3

Methods : CCSD(T)-F12b

Software : MOLPRO, MOLCAS

Downloads : 133

OC20_S2EF_val_ood_cat

Download Original Data Files 1.7 GB

Download Dataset Parquet Files 3.2 GB

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Description :

OC20_S2EF_val_ood_cat is the out-of-domain validation set of the OC20 Structure to Energy and Forces (S2EF) dataset featuring unseen catalyst composit...

Authors :

Lowik Chanussot, Abhishek Das, Siddharth Goyal, Th...

Elements :

Ag, Al, As, Au, Bi, C, Ca, Cd, Cl, Co, Cr, Cs, Cu, Fe, G...

Source Data : https://fair-chem.github.io/catalysts/datasets/oc20.html

Source Pub. : https://doi.org/10.1021/acscatal.0c04525

# Configurations : 999,809

# Atoms : 74,059,718

# Elements : 55

Methods : DFT-rPBE

Software : VASP

Downloads : 133

OMol25_neutral_validation

Download Original Data Files 124.6 MB

Download Dataset Parquet Files 72.2 MB

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Description :

The neutral validation set from OMol25. From the dataset creator: OMol25 represents the largest high quality molecular DFT dataset spanning biomolecul...

Authors :

Daniel S. Levine, Muhammed Shuaibi, Evan Walter Cl...

Elements :

B, Br, C, Ca, Cl, F, H, I, K, Li, Mg, N, Na, O, P, S, Si

Source Data : https://huggingface.co/facebook/OMol25

Source Pub. : https://doi.org/10.48550/arXiv.2505.08762

# Configurations : 27,697

# Atoms : 1,238,644

# Elements : 17

Methods : DFT-ωB97M-V

Software : ORCA

Downloads : 133

QM-22_Glycine

Download Original Data Files 20.7 MB

Download Dataset Parquet Files 44.5 MB

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Description :

The Glycine set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher to...

Authors :

Joel M. Bowman, Jeffrey Li, Chen Qu, Riccardo Cont...

Elements :

C, H, N, O

Source Data : https://github.com/jmbowma/QM-22

Source Pub. : https://doi.org/10.1063/5.0037175

Other Links :

https://doi.org/10.1063/5.0089200

# Configurations : 70,099

# Atoms : 700,990

# Elements : 4

Methods : DFT-B3LYP

Software : MOLPRO

Downloads : 132

JARVIS_Open_Catalyst_All

Download Original Data Files 434.4 MB

Download Dataset Parquet Files 391.1 MB

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Description :

The JARVIS_Open_Catalyst_All dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This subset c...

Authors :

Lowik Chanussot, Abhishek Das, Siddharth Goyal, Th...

Elements :

Ag, Al, As, Au, B, Bi, C, Ca, Cd, Cl, Co, Cr, Cs, Cu, Fe...

Source Data : https://figshare.com/ndownloader/files/40902845

Source Pub. : https://doi.org/10.1021/acscatal.0c04525

Other Links :

https://jarvis.nist.gov/ https://github.com/Open-Catalyst-Project/ocp

# Configurations : 485,236

# Atoms : 37,726,627

# Elements : 56

Methods : DFT-rPBE

Software : VASP

Downloads : 132

Alexandria_geometry_optimization_paths_PBE_1D

Download Original Data Files 343.8 MB

Download Dataset Parquet Files 488.2 MB

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Description :

The Alexandria Materials Database contains theoretical crystal structures in 1D, 2D and 3D discovered by machine learning approaches using DFT with PB...

Authors :

Jonathan Schmidt, Noah Hoffmann, Hai-Chen Wang, Pe...

Elements :

Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl, Co...

Source Data : https://alexandria.icams.rub.de/

Source Pub. : https://doi.org/10.1002/adma.202210788

# Configurations : 614,833

# Atoms : 6,062,475

# Elements : 74

Methods : DFT-PBE

Software : VASP

Downloads : 132

Alex_MP-20_validation

Download Original Data Files 23.9 MB

Download Dataset Parquet Files 86.1 MB

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Description :

The validation split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Projec...

Authors :

Claudio Zeni, Robert Pinsler, Daniel Zügner, Andre...

Elements :

Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl, Co...

Source Data : https://github.com/microsoft/mattergen

Source Pub. : https://doi.org/10.1038/s41586-025-08628-5

# Configurations : 67,521

# Atoms : 647,222

# Elements : 76

Methods : DFT-PBE

Software : VASP

Downloads : 128

JARVIS_OQMD_no_CFID

Download Original Data Files 47.3 MB

Download Dataset Parquet Files 357.8 MB

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Description :

The JARVIS_OQMD_no_CFID dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contains ...

Authors :

Scott Kirklin, James E Saal, Bryce Meredig, Alex T...

Elements :

Ac, Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce...

Source Data : https://ndownloader.figshare.com/files/26790182

Source Pub. : https://doi.org/10.1038/npjcompumats.2015.10

Other Links :

https://jarvis.nist.gov/

# Configurations : 811,368

# Atoms : 5,015,282

# Elements : 89

Methods : DFT-PBE

Software : VASP

Downloads : 128

JARVIS_CFID_OQMD

Download Original Data Files 2.6 GB

Download Dataset Parquet Files 3.3 GB

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Description :

The JARVIS_CFID_OQMD dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contains con...

Authors :

Scott Kirklin, James E Saal, Bryce Meredig, Alex T...

Elements :

Ac, Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce...

Source Data : https://ndownloader.figshare.com/files/24981170

Source Pub. : https://doi.org/10.1038/npjcompumats.2015.10

Other Links :

https://jarvis.nist.gov/

# Configurations : 459,943

# Atoms : 2,365,987

# Elements : 89

Methods : DFT-PBE

Software : VASP

Downloads : 127

QM-22_n-tetradecane_test

Download Original Data Files 140.4 MB

Download Dataset Parquet Files 178.0 MB

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Description :

The n-tetradecane testing split of the QM-22 datasets. This split includes DFT calculated atomic forces. Metadata includes energy difference in cm^-1 ...

Authors :

Chen Qu, Paul L. Houston, Thomas Allison, Barry I....

Elements :

C, H

Source Data : https://github.com/jmbowma/QM-22

Source Pub. : https://doi.org/10.1021/acs.jctc.4c00932

Other Links :

https://doi.org/10.1063/5.0089200

# Configurations : 89,648

# Atoms : 5,375,749

# Elements : 2

Methods : DFT-B3LYP

Software : Gaussian 16

Downloads : 126

OC20_S2EF_val_id

Download Original Data Files 1.8 GB

Download Dataset Parquet Files 3.2 GB

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Description :

OC20_S2EF_val_id is the ~1-million structure in-domain validation set of the OC20 Structure to Energy and Forces (S2EF) dataset. Features include ener...

Authors :

Lowik Chanussot, Abhishek Das, Siddharth Goyal, Th...

Elements :

Ag, Al, As, Au, B, Bi, C, Ca, Cd, Cl, Co, Cr, Cs, Cu, Fe...

Source Data : https://fair-chem.github.io/catalysts/datasets/oc20.html

Source Pub. : https://doi.org/10.1021/acscatal.0c04525

# Configurations : 999,866

# Atoms : 73,147,343

# Elements : 56

Methods : DFT-rPBE

Software : VASP

Downloads : 123

COMP6v2-wB97MV-def2TZVPP

Download Original Data Files 45.3 MB

Download Dataset Parquet Files 208.6 MB

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Description :

COMP6v2-wB97MV-def2TZVPP is the portion of COMP6v2 calculated at the wB97MV/def2TZVPP level of theory. COmprehensive Machine-learning Potential (COMP6...

Authors :

Kate Huddleston, Roman Zubatyuk, Justin Smith, Adr...

Elements :

C, Cl, F, H, N, O, S

Source Data : https://doi.org/10.5281/zenodo.10126157

Source Pub. : https://doi.org/10.1021/acs.jctc.0c00121

# Configurations : 156,338

# Atoms : 3,786,615

# Elements : 7

Methods : DFT-ωB97M-V

Software : ORCA 4.2.1

Downloads : 116

Alex_MP-20_test

Download Original Data Files 24.2 MB

Download Dataset Parquet Files 41.7 MB

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Description :

The test split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 2020...

Authors :

Claudio Zeni, Robert Pinsler, Daniel Zügner, Andre...

Elements :

Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl, Co...

Source Data : https://github.com/microsoft/mattergen

Source Pub. : https://doi.org/10.1038/s41586-025-08628-5

# Configurations : 67,521

# Atoms : 647,769

# Elements : 76

Methods : DFT-PBE

Software : VASP

Downloads : 112

WS22_sma

Download Original Data Files 88.5 MB

Download Dataset Parquet Files 145.8 MB

Download Dataset XYZ Files 61.2 MB

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Description :

Configurations of sma from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geometries ...

Authors :

Max Pinheiro Jr, Shuang Zhang, Pavlo O. Dral, Mari...

Elements :

C, H, N, O

Source Data : https://doi.org/10.5281/zenodo.7032333

Source Pub. : https://doi.org/10.1038/s41597-023-01998-3

# Configurations : 120,028

# Atoms : 2,280,532

# Elements : 4

Methods : DFT-PBE0

Software : Gaussian 09

Downloads : 109

AENET_liquid_water_dataset_JCP2021

Download Original Data Files 60.6 MB

Download Dataset Parquet Files 84.7 MB

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Description :

The water data set comprises energies and forces of 9,189 condensed-phase structures. The data was obtained in an iterative procedure described in det... The water data set comprises energies and forces of 9,189 condensed-phase structures. The data was obtained in an iterative procedure described in detail in Ref. [4]. The final ANN potential was employed in Refs. [4,5] to analyze temperature-dependent Raman spectra of liquid water. The data set contains structures from four iterations: Initial structures (iteration 0) were obtained from classical and path integral AIMD simulations of bulk liquid water in a cubic box containing 64 water molecules at 300 K as reported in Ref. [6]. Distorted configurations with higher forces were added by randomly displacing the Cartesian coordinates of these configurations. Iteration 1 contains a set of 500 configurations from MD simulations with the fully flexible SPC/E flex water model [7] employing a 25 % increased water density (simulation box with 80 water molecules) and elevated temperatures (T = 500 K) in order to sample highly repulsive configurations. Structures in iteration 2 were obtained by classical MD simulations with preliminary ANN potentials at T = 300 K, 325 K, 350 K, and 370 K employing cubic boxes with 64 molecules and the corresponding experimental densities. The final iteration 3 data contains structures from preliminary ANN simulations with classical and quantum nuclei, respectively, at a wide range of temperatures (T = 258 K, 268 K, 280 K, 290 K, 300 K, 310 K, 320 K, 330 K, 340 K, 350 K, 360 K, and 370 K) using cubic boxes with 64 molecules and the corresponding experimental densities. Energies and atomic forces were calculated with the CP2K program [8,9] using the revPBE exchange-correlation functional [10,11] with D3 dispersion correction [12] following the setup reported in Ref. [4]. Atomic cores were represented using the dual-space Goedecker-Teter-Hutter pseudopotentials [13], Kohn-Sham orbitals were expanded in the TZV2P basis set within the GPW method [14], and the density was represented by an auxiliary plane-wave basis with a cutoff of 400 Ry. [1] A. Kokalj, J. Mol. Graphics Modell. 17, 176–179 (1999). [2] N. Artrith, A. Urban, Comput. Mater. Sci. 114, 135–150 (2016). [3] N. Artrith, A. Urban, G. Ceder, Phys. Rev. B 96, 014112 (2017). [4] T. Morawietz, O. Marsalek, S. R. Pattenaude, L. M. Streacker, D. Ben-Amotz, and T. E. Markland, J. Phys. Chem. Lett. 9, 851 (2018). [5] T. Morawietz, A. S. Urbina, P. K. Wise, X. Wu, W. Lu, D. Ben-Amotz, and T. E. Markland, J. Phys. Chem. Lett. 10, 6067 (2019). [6] Marsalek and T. E. Markland, J. Phys. Chem. Lett. 8, 1545 (2017). [7] X. B. Zhang, Q. L. Liu, and A. M. Zhu, Fluid Ph. Equilibria 262, 210(2007). [8] J. VandeVondele, M. Krack, F. Mohamed, M. Parrinello, T. Chassaing, and J. Hutter, Comput. Phys. Commun. 167, 103 (2005). [9] J. Hutter, M. Iannuzzi, F. Schiffmann, and J. VandeVondele, WIRES Comput. Mol. Sci. 4, 15 (2014). [10] J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). [11] Y. Zhang and W. Yang, Phys. Rev. Lett. 80, 890 (1998). [12] S. Grimme, J. Antony, S. Ehrlich, and H. Krieg, J. Chem. Phys. 132, 154104 (2010). [13] S. Goedecker, M. Teter, and J. Hutter, Phys. Rev. B 54, 1703 (1996). [14] B. G. Lippert, J. Hutter, and M. Parrinello, Mol. Phys. 92, 477 (1997).

Authors :

Michael S. Chen, Tobias Morawietz, Thomas E. Markl...

Elements :

H, O

Source Data : https://doi.org/10.24435/materialscloud:dx-ct

Source Pub. : http://doi.org/10.1063/5.0063880

# Configurations : 9,188

# Atoms : 1,788,096

# Elements : 2

Methods : DFT-revPBE+D3

Software : CP2K

Downloads : 108

Matbench_mp_gap

Download Original Data Files 113.2 MB

Download Dataset Parquet Files 104.0 MB

Download Dataset XYZ Files 45.4 MB

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Description :

The Matbench_mp_gap dataset is a Matbench v0.1 test dataset for predicting DFT PBE band gap from structure, adapted from the Materials Project databas...

Authors :

Alexander Dunn, Qi Wang, Alex Ganose, Daniel Dopp,...

Elements :

Ac, Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl...

Source Data : https://matbench.materialsproject.org/

Source Pub. : https://doi.org/10.1039/C2EE22341D

# Configurations : 106,105

# Atoms : 3,184,639

# Elements : 84

Methods : DFT-PBE

Software : VASP

Downloads : 107

QM-22_Acetaldehyde_triplet

Download Original Data Files 5.6 MB

Download Dataset Parquet Files 19.3 MB

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Description :

The Acetaldehyde (triplet) set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-1...

Authors :

Bina Fu, Yong-Chang Han, Joel M. Bowman, Luca Ange...

Elements :

C, H, O

Source Data : https://github.com/jmbowma/QM-22

Source Pub. : https://doi.org/10.1021/acs.jctc.8b00298

Other Links :

https://doi.org/10.1063/5.0089200 https://doi.org/10.1021/acs.jctc.6b00765

# Configurations : 51,530

# Atoms : 360,710

# Elements : 3

Methods : CCSD(T)

Software : MOLPRO

Downloads : 106

JARVIS_QE_TB

Download Original Data Files 165.3 MB

Download Dataset Parquet Files 413.1 MB

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Description :

The QE-TB dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This subset contains configurati...

Authors :

Kevin F. Garrity, Kamal Choudhary

Elements :

Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Cl, Co, Cr...

Source Data : https://ndownloader.figshare.com/files/29070555

Source Pub. : https://doi.org/10.1103/PhysRevMaterials.7.044603

# Configurations : 829,576

# Atoms : 2,578,920

# Elements : 64

Methods : DFT-PBEsol

Software : Quantum ESPRESSO

Downloads : 106

ISO17_NC_2017

Download Original Data Files 634.8 MB

Download Dataset Parquet Files 702.9 MB

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Description :

129 molecules of composition C7O2H10 from the QM9 dataset with 5000 conformational geometries apiece. Molecular dynamics data was simulated using the ...

Authors :

Jonathan Vandermause, Yu Xie, Jin Soo Lim, Cameron...

Elements :

C, H, O

Source Data : http://quantum-machine.org/datasets/

Source Pub. : https://proceedings.neurips.cc/paper/2017/hash/303ed4c69846ab36c2904d3ba8573050-Abstract.html

Other Links :

https://doi.org/10.1038/s41467-019-12875-2 https://doi.org/10.1038/ncomms13890 https://doi.org/10.1038/sdata.2014.22

# Configurations : 640,791

# Atoms : 12,175,029

# Elements : 3

Methods : DFT-PBE+TS

Software : FHI-aims

Downloads : 103

QM-22_H2CO_to_cis_and_trans_HCOH

Download Original Data Files 2.3 MB

Download Dataset Parquet Files 11.5 MB

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Description :

The H2CO/HCOH set of the QM-22 datasets, representing the isomerization of formaldehyde to cis and trans-hydroxycarbene, with energies calculated at t...

Authors :

Chen Qu, Qi Yu, Brian L. Van Hoozen Jr, Joel M. Bo...

Elements :

C, H, O

Source Data : https://github.com/jmbowma/QM-22

Source Pub. : https://doi.org/10.1021/acs.jctc.8b00298

Other Links :

https://doi.org/10.1063/5.0089200 https://doi.org/10.1098/rsta.2016.0194

# Configurations : 34,750

# Atoms : 139,000

# Elements : 3

Methods : MRCI

Software : MOLPRO

Downloads : 101

QM-22_Hydronium

Download Original Data Files 2.2 MB

Download Dataset Parquet Files 10.5 MB

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Description :

The Hydronium set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms,...

Authors :

Chen Qu, Qi Yu, Brian L. Van Hoozen Jr, Joel M. Bo...

Elements :

H, O

Source Data : https://github.com/jmbowma/QM-22

Source Pub. : https://doi.org/10.1021/acs.jctc.8b00298

Other Links :

https://doi.org/10.1063/5.0089200 https://doi.org/10.1021/acs.jctc.6b00765

# Configurations : 32,141

# Atoms : 128,564

# Elements : 2

Methods : CCSD(T), MRCI

Software : MOLPRO

Downloads : 101

MD22_AT_AT_CG_CG

Download Original Data Files 26.0 MB

Download Dataset Parquet Files 44.9 MB

Download Dataset XYZ Files 29.4 MB

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Description :

Dataset containing MD trajectories of AT-AT-CG-CG DNA base pairs from the MD22 benchmark set. MD22 represents a collection of datasets in a benchmark ...

Authors :

Stefan Chmiela, Valentin Vassilev-Galindo, Oliver ...

Elements :

C, H, N, O

Source Data : http://sgdml.org/

Source Pub. : https://doi.org/10.1126/sciadv.adf0873

# Configurations : 10,153

# Atoms : 1,198,054

# Elements : 4

Methods : DFT-PBE+MBE

Software : FHI-aims

Downloads : 101

QM-22_Malonaldehyde

Download Original Data Files 2.1 MB

Download Dataset Parquet Files 5.2 MB

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Description :

The Malonaldehyde set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, ...

Authors :

Yimin Wang, Bastiaan J. Braams, Joel M. Bowman, St...

Elements :

C, H, O

Source Data : https://github.com/jmbowma/QM-22

Source Pub. : https://doi.org/10.1063/1.2937732

Other Links :

https://doi.org/10.1063/5.0089200

# Configurations : 11,145

# Atoms : 100,305

# Elements : 3

Methods : CCSD(T)

Software : MOLPRO

Downloads : 99

QM-22_Ethanol

Download Original Data Files 2.8 MB

Download Dataset Parquet Files 7.1 MB

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Description :

The Ethanol set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher to...

Authors :

Joel M. Bowman, Chen Qu, Riccardo Conte, Apurba Na...

Elements :

C, H, O

Source Data : https://github.com/jmbowma/QM-22

Source Pub. : https://doi.org/10.1063/5.0080506

Other Links :

https://doi.org/10.1063/5.0089200

# Configurations : 11,011

# Atoms : 99,099

# Elements : 3

Methods : DFT-B3LYP

Software : Gaussian 16

Downloads : 98

COMP6v2-wB97MD3BJ-def2TZVPP

Download Original Data Files 172.9 MB

Download Dataset Parquet Files 108.9 MB

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Description :

COMP6v2-wB97MD3BJ-def2TZVPP is the portion of COMP6v2 calculated at the wB97MD3BJ/def2TZVPP level of theory. COmprehensive Machine-learning Potential ...

Authors :

Kate Huddleston, Roman Zubatyuk, Justin Smith, Adr...

Elements :

C, Cl, F, H, N, O, S

Source Data : https://doi.org/10.5281/zenodo.10126157

Source Pub. : https://doi.org/10.1021/acs.jctc.0c00121

# Configurations : 156,353

# Atoms : 3,787,055

# Elements : 7

Methods : DFT-ωB97M-V

Software : ORCA 4.2.1

Downloads : 97

DeePMD_SE

Download Original Data Files 585.7 MB

Download Dataset Parquet Files 639.2 MB

Download Dataset XYZ Files 711.7 MB

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Description :

127,000 configurations from a dataset used to benchmark and train a modified DeePMD model called DeepPot-SE, or Deep Potential - Smooth Edition

Authors :

Linfeng Zhang, Jiequn Han, Han Wang, Wissam A. Sai...

Elements :

Al, C, Co, Cr, Cu, Fe, Ge, H, Mn, Mo, N, Ni, O, Pt, S, S...

Source Data : https://www.aissquare.com/datasets/detail?pageType=datasets&name=deepmd-se-dataset

Source Pub. : https://papers.nips.cc/paper_files/paper/2018/file/e2ad76f2326fbc6b56a45a56c59fafdb-Paper.pdf

Other Links :

https://doi.org/10.48550/arXiv.1805.09003

# Configurations : 126,631

# Atoms : 26,210,897

# Elements : 17

Methods : DFT-PBE

Software : CP2K, Quantum ESPRESSO

Downloads : 96

ANI-1

Download Original Data Files 4.8 GB

Download Dataset Parquet Files 13.3 GB

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Description :

ANI-1 is a dataset of 20 million conformations with calculated non-equilibrium energy values. The conformations are based on a subset of the GDB-11 da...

Authors :

Justin S. Smith, Olexandr Isayev, Adrian E. Roitbe...

Elements :

C, H, N, O

Source Data : https://doi.org/10.6084/m9.figshare.c.3846712.v1

Source Pub. : https://doi.org/10.1038/sdata.2017.193

# Configurations : 24,389,594

# Atoms : 392,138,641

# Elements : 4

Methods : DFT-ωB97X

Software : Gaussian 09

Downloads : 96

QM-22_N-methyl_acetamide

Download Original Data Files 1.9 MB

Download Dataset Parquet Files 4.0 MB

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Description :

The N-methyl acetamide set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run a...

Authors :

Apurba Nandi, Chen Qu, Joel M. Bowman

Elements :

C, H, N, O

Source Data : https://github.com/jmbowma/QM-22

Source Pub. : https://doi.org/10.1063/1.5119348

Other Links :

https://doi.org/10.1063/5.0089200

# Configurations : 6,607

# Atoms : 79,284

# Elements : 4

Methods : DFT-B3LYP

Software : MOLPRO

Downloads : 92

JARVIS_DFT_3D_8_18_2021

Download Original Data Files 23.8 MB

Download Dataset Parquet Files 40.2 MB

Download Dataset XYZ Files 9.2 MB

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Description :

The JARVIS_DFT_3D_8_18_2021 dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This subset co...

Authors :

Kamal Choudhary, Kevin F. Garrity, Andrew C. E. Re...

Elements :

Ac, Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce...

Source Data : https://doi.org/10.6084/m9.figshare.6815699

Source Pub. : https://doi.org/10.1038/s41524-020-00440-1

Other Links :

https://jarvis.nist.gov/

# Configurations : 47,036

# Atoms : 465,994

# Elements : 89

Methods : DFT-optB88-vdW, DFT-TBmBJ

Software : VASP

Downloads : 91

QM-22_OCHCO_cation

Download Original Data Files 475.1 KB

Download Dataset Parquet Files 2.3 MB

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Description :

The OCHCO cation set of the QM-22 datasets, with energies calculated at the CCSD(T) level of theory. QM-22 consists of CHON molecules of 4-15 atoms, d...

Authors :

Chen Qu, Qi Yu, Brian L. Van Hoozen Jr, Joel M. Bo...

Elements :

C, H, O

Source Data : https://github.com/jmbowma/QM-22

Source Pub. : https://doi.org/10.1021/acs.jctc.8b00298

Other Links :

https://doi.org/10.1063/5.0089200 https://doi.org/10.1063/1.4929345

# Configurations : 7,800

# Atoms : 39,000

# Elements : 3

Methods : CCSD(T)

Software : MOLPRO

Downloads : 89

QM-22_Tropolone

Download Original Data Files 2.8 MB

Download Dataset Parquet Files 5.9 MB

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Description :

The Tropolone set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher ...

Authors :

Joel M. Bowman, Chen Qu, Riccardo Conte, Apurba Na...

Elements :

C, H, O

Source Data : https://github.com/jmbowma/QM-22

Source Pub. : https://doi.org/10.1063/5.0011973

Other Links :

https://doi.org/10.1063/5.0089200

# Configurations : 6,768

# Atoms : 101,520

# Elements : 3

Methods : DFT-B3LYP

Software : Gaussian 16

Downloads : 89

23-Single-Element-DNPs_RSCDD_2023-Ag

Download Original Data Files 15.9 MB

Download Dataset Parquet Files 4.2 MB

Download Dataset XYZ Files 2.8 MB

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Description :

Configurations of Ag from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purp...

Authors :

Christopher M. Andolina, Wissam A. Saidi

Elements :

Source Data : https://github.com/saidigroup/23-Single-Element-DNPs

Source Pub. : https://doi.org/10.1039/D3DD00046J

# Configurations : 3,654

# Atoms : 99,918

# Elements : 1

Methods : DFT-PBE

Software : VASP

Downloads : 89

OMat24_train_aimd_from_PBE_1000_nvt

Download Original Data Files 22.2 GB

Download Dataset Parquet Files 15.2 GB

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Description :

The aimd-from-PBE-1000-nvt training split of OMat24 (Open Materials 2024). OMat24 is a large-scale open dataset of density functional theory (DFT) cal...

Authors :

Luis Barroso-Luque, Muhammed Shuaibi, Xiang Fu, Br...

Elements :

Ac, Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl...

Source Data : https://fair-chem.github.io/inorganic_materials/datasets/omat24.html

Source Pub. : https://doi.org/10.48550/arXiv.2410.12771

Other Links :

https://doi.org/10.1002/adma.202210788 https://huggingface.co/datasets/fairchem/OMAT24

# Configurations : 20,256,650

# Atoms : 169,879,539

# Elements : 86

Methods : DFT-PBE+U

Software : VASP

Downloads : 88

QM-22_Methane

Download Original Data Files 1.2 MB

Download Dataset Parquet Files 4.1 MB

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Description :

The Methane set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher to...

Authors :

Apurba Nandi, Chen Qu, Joel M. Bowman

Elements :

C, H

Source Data : https://github.com/jmbowma/QM-22

Source Pub. : https://doi.org/10.1021/acs.jctc.9b00043

Other Links :

https://doi.org/10.1063/5.0089200

# Configurations : 9,000

# Atoms : 45,000

# Elements : 2

Methods : DFT-B3LYP

Software : MOLPRO

Downloads : 87

Forces_are_not_enough

Download Original Data Files 4.5 GB

Download Dataset Parquet Files 939.2 MB

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Description :

Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine di...

Authors :

Xiang Fu, Zhenghao Wu, Wujie Wang, Tian Xie, Sinan...

Elements :

C, H, Li, N, O, P, S

Source Data : https://doi.org/10.5281/zenodo.7196767

Source Pub. : https://doi.org/10.48550/arXiv.2210.07237

Other Links :

https://github.com/kyonofx/MDsim/

# Configurations : 294,980

# Atoms : 23,733,532

# Elements : 7

Methods : IP-AMBER-03, DFT-PBE

Software : DLPOLY, i-PI, VASP, GROMACS

Downloads : 87

ANI-2x-wB97MD3BJ-def2TZVPP

Download Original Data Files 4.3 GB

Download Dataset Parquet Files 9.7 GB

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Description :

ANI-2x-wB97MD3BJ-def2TZVPP is a portion of the ANI-2x dataset, which includes DFT-calculated energies for structures from 2 to 63 atoms in size contai...

Authors :

Kate Huddleston, Roman Zubatyuk, Justin Smith, Adr...

Elements :

C, Cl, F, H, N, O, S

Source Data : https://doi.org/10.5281/zenodo.10108942

Source Pub. : https://doi.org/10.1021/acs.jctc.0c00121

# Configurations : 9,649,788

# Atoms : 146,703,426

# Elements : 7

Methods : DFT-ωB97M+D3(BJ)

Software : ORCA 4.2.1

Downloads : 87

JARVIS-QM9-DGL

Download Original Data Files 59.7 MB

Download Dataset Parquet Files 83.2 MB

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Description :

The JARVIS-QM9-DGL dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contains confi...

Authors :

Raghunathan Ramakrishnan, Pavlo O. Dral, Matthias ...

Elements :

C, F, H, N, O

Source Data : https://ndownloader.figshare.com/files/28541196

Source Pub. : https://doi.org/10.1038/sdata.2014.22

# Configurations : 130,831

# Atoms : 2,358,210

# Elements : 5

Methods : DFT-B3LYP

Software : Gaussian 09

Downloads : 86

OMat24_train_rattled_1000

Download Original Data Files 19.2 GB

Download Dataset Parquet Files 11.7 GB

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Description :

The rattled-1000 training split of OMat24 (Open Materials 2024). OMat24 is a large-scale open dataset of density functional theory (DFT) calculations....

Authors :

Luis Barroso-Luque, Muhammed Shuaibi, Xiang Fu, Br...

Elements :

Ac, Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce...

Source Data : https://fair-chem.github.io/inorganic_materials/datasets/omat24.html

Source Pub. : https://doi.org/10.48550/arXiv.2410.12771

Other Links :

https://doi.org/10.1002/adma.202210788 https://huggingface.co/datasets/fairchem/OMAT24

# Configurations : 11,388,475

# Atoms : 161,511,768

# Elements : 89

Methods : DFT-PBE+U

Software : VASP

Downloads : 81

ANI-2x-wB97X-def2TZVPP

Download Original Data Files 5.2 GB

Download Dataset Parquet Files 10.3 GB

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Description :

ANI-2x-wB97X-def2TZVPP is a portion of the ANI-2x dataset, which includes DFT-calculated energies for structures from 2 to 63 atoms in size containing...

Authors :

Christian Devereux, Justin S. Smith, Kate K. Huddl...

Elements :

C, Cl, F, H, N, O, S

Source Data : https://doi.org/10.5281/zenodo.10108942

Source Pub. : https://doi.org/10.1021/acs.jctc.0c00121

# Configurations : 8,481,522

# Atoms : 127,828,812

# Elements : 7

Methods : DFT-ωB97X

Software : ORCA 4.2.1

Downloads : 78

COLL_train

Download Original Data Files 37.1 MB

Download Dataset Parquet Files 86.9 MB

Download Dataset XYZ Files 39.5 MB

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Description :

Training set from COLL. Consists of configurations taken from molecular collisions of different small organic molecules. Energies and forces for 140,0...

Authors :

Johannes Gasteiger, Shankari Giri, Johannes T. Mar...

Elements :

C, H, O

Source Data : https://doi.org/10.6084/m9.figshare.13289165.v1

Source Pub. : https://doi.org/10.48550/arXiv.2011.14115

# Configurations : 119,965

# Atoms : 1,225,234

# Elements : 3

Methods : DFT-revPBE+D3

Software : ORCA

Downloads : 76

WS22_nitrophenol

Download Original Data Files 71.6 MB

Download Dataset Parquet Files 125.9 MB

Download Dataset XYZ Files 48.7 MB

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Description :

Configurations of nitrophenol from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geo...

Authors :

Max Pinheiro Jr, Shuang Zhang, Pavlo O. Dral, Mari...

Elements :

C, H, N, O

Source Data : https://doi.org/10.5281/zenodo.7032333

Source Pub. : https://doi.org/10.1038/s41597-023-01998-3

# Configurations : 119,995

# Atoms : 1,799,925

# Elements : 4

Methods : DFT-PBE0

Software : Gaussian 09

Downloads : 72

OC20_S2EF_train_200K

Download Original Data Files 359.7 MB

Download Dataset Parquet Files 649.8 MB

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Description :

OC20_S2EF_train_200K is the 200K training split of the OC20 Structure to Energy and Forces (S2EF) task.

Authors :

Lowik Chanussot, Abhishek Das, Siddharth Goyal, Th...

Elements :

Ag, Al, As, Au, B, Bi, C, Ca, Cd, Cl, Co, Cr, Cs, Cu, Fe...

Source Data : https://fair-chem.github.io/catalysts/datasets/oc20.html

Source Pub. : https://doi.org/10.1021/acscatal.0c04525

# Configurations : 200,000

# Atoms : 14,631,937

# Elements : 56

Methods : DFT-rPBE

Software : VASP

Downloads : 72

sAlex_train

Download Original Data Files 7.5 GB

Download Dataset Parquet Files 6.9 GB

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Description :

The training split of sAlex. sAlex is a subsample of the Alexandria dataset that was used to fine tune the OMat24 (Open Materials 2024) models. From t...

Authors :

Luis Barroso-Luque, Muhammed Shuaibi, Xiang Fu, Br...

Elements :

Ac, Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce...

Source Data : https://fair-chem.github.io/inorganic_materials/datasets/omat24.html

Source Pub. : https://doi.org/10.48550/arXiv.2410.12771

# Configurations : 10,345,613

# Atoms : 106,888,622

# Elements : 89

Methods : DFT-PBE+U

Software : VASP

Downloads : 72

SAIT_semiconductors_ACS_2023_HfO_raw

Download Original Data Files 485.9 MB

Download Dataset Parquet Files 858.6 MB

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Description :

Structures from the SAIT_semiconductors_ACS_2023_HfO dataset, separated into crystal, out-of-domain, and random (generated by randomly distributing 32...

Authors :

Geonu Kim, Byunggook Na, Gunhee Kim, Hyuntae Cho, ...

Elements :

Hf, O

Source Data : https://github.com/SAITPublic/MLFF-Framework

Source Pub. : https://openreview.net/forum?id=hr9Bd1A9Un

# Configurations : 191,973

# Atoms : 18,429,408

# Elements : 2

Methods : DFT-PBE

Software : VASP

Downloads : 71

23-Single-Element-DNPs_RSCDD_2023-Al

Download Original Data Files 23.6 MB

Download Dataset Parquet Files 3.4 MB

Download Dataset XYZ Files 2.6 MB

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Description :

Configurations of Al from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purp...

Authors :

Christopher M. Andolina, Wissam A. Saidi

Elements :

Source Data : https://github.com/saidigroup/23-Single-Element-DNPs

Source Pub. : https://doi.org/10.1039/D3DD00046J

# Configurations : 2,537

# Atoms : 86,924

# Elements : 1

Methods : DFT-PBE

Software : VASP

Downloads : 71

OC22-S2EF-Validation-out-of-domain

Download Original Data Files 9.4 GB

Download Dataset Parquet Files 1.7 GB

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Description :

Out-of-domain validation configurations for the structure to total energy and forces (S2EF) task of OC22. Open Catalyst 2022 (OC22) is a database of t...

Authors :

Richard Tran, Janice Lan, Muhammed Shuaibi, Brando...

Elements :

Au, Ba, Be, Bi, C, Ca, Cd, Ce, Co, Cr, Cs, Cu, Fe, Ga, G...

Source Data : https://fair-chem.github.io/catalysts/datasets/oc22.html

Source Pub. : https://doi.org/10.1021/acscatal.2c05426

Other Links :

https://opencatalystproject.org/

# Configurations : 457,249

# Atoms : 36,937,329

# Elements : 52

Methods : DFT-PBE+U

Software : VASP

Downloads : 70

Chig-AIMD_scaffold_test

Download Original Data Files 9.3 GB

Download Dataset Parquet Files 1.6 GB

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Description :

Test configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We seq...

Authors :

Tong Wang, Xinheng He, Mingyu Li, Bin Shao, Tie-Ya...

Elements :

C, H, N, O

Source Data : https://doi.org/10.1038/s41597-023-02465-9

Source Pub. : https://doi.org/10.6084/m9.figshare.22786730.v4

# Configurations : 198,977

# Atoms : 33,030,182

# Elements : 4

Methods : DFT-M06-2X

Software : ORCA 4.2.1

Downloads : 68

HEA25S_high_entropy_alloys

Download Original Data Files 17.7 MB

Download Dataset Parquet Files 27.1 MB

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Description :

Dataset from "Surface segregation in high-entropy alloys from alchemical machine learning: dataset HEA25S". Includes 10000 bulk HEA structures (Datase...

Authors :

Arslan Mazitov, Maximilian A. Springer, Nataliya L...

Elements :

Ag, Au, Co, Cr, Cu, Fe, Hf, Ir, Lu, Mn, Mo, Nb, Ni, Pd, ...

Source Data : https://doi.org/10.24435/materialscloud:ps-20

Source Pub. : https://doi.org/10.1088/2515-7639/ad2983

Other Links :

http://doi.org/10.48550/arXiv.2310.07604

# Configurations : 15,004

# Atoms : 633,387

# Elements : 25

Methods : DFT-PBEsol

Software : VASP

Downloads : 67

reactive_hydrogen_ACS_2023

Download Original Data Files 883.7 MB

Download Dataset Parquet Files 7.8 MB

Download Dataset XYZ Files 3.8 MB

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Description :

This dataset contains structures of Cu, including Cu(111), Cu(100), Cu(110), and Cu(211). Slab settings are as follows: 3 x 3, 6-layered slabs for Cu(...

Authors :

Wojciech G. Stark, Julia Westermayr, Oscar A. Doug...

Elements :

Cu, H

Source Data : https://dx.doi.org/10.17172/NOMAD/2023.05.03-2

Source Pub. : https://pubs.acs.org/doi/full/10.1021/acs.jpcc.3c06648

# Configurations : 3,413

# Atoms : 191,104

# Elements : 2

Methods : DFT-SRP48

Software : FHI-aims

Downloads : 64

CrCoNi_Cao_2022

Download Original Data Files 2.4 MB

Download Dataset Parquet Files 3.9 MB

Download Dataset XYZ Files 2.5 MB

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Description :

Training dataset that captures chemical short-range order in equiatomic CrCoNi medium-entropy alloy published with our work Quantifying chemical short...

Authors :

Yifan Cao, Killian Sheriff, Rodrigo Freitas

Elements :

Co, Cr, Ni

Source Data : https://github.com/yifan-henry-cao/MachineLearningPotential/blob/main/Training_datasets/Training_Cao_20220823.cfg

Source Pub. : https://doi.org/10.1073/pnas.2322962121

Other Links :

https://arxiv.org/abs/2311.01545

# Configurations : 1,257

# Atoms : 108,684

# Elements : 3

Methods : DFT-PBE

Software : VASP 6.2.1

Downloads : 63

SAIT_semiconductors_ACS_2023_HfO_out-of-domain

Download Original Data Files 19.6 MB

Download Dataset Parquet Files 31.9 MB

Download Dataset XYZ Files 20.1 MB

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Description :

Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors ...

Authors :

Geonu Kim, Byunggook Na, Gunhee Kim, Hyuntae Cho, ...

Elements :

Hf, O

Source Data : https://github.com/SAITPublic/MLFF-Framework

Source Pub. : https://openreview.net/forum?id=hr9Bd1A9Un

# Configurations : 6,996

# Atoms : 671,616

# Elements : 2

Methods : DFT-PBE

Software : VASP

Downloads : 62

GFN-xTB_JCIM_2021

Download Original Data Files 175.2 MB

Download Dataset Parquet Files 254.5 MB

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Description :

10,000 configurations of organosilicon compounds with energies predicted by an improved GFN-xTB Hamiltonian parameterization, using revPBE.

Authors :

Leonid Komissarov, Toon Verstraelen

Elements :

Br, C, Cl, F, H, N, O, P, S, Si

Source Data : https://doi.org/10.24435/materialscloud:14-4m

Source Pub. : https://doi.org/10.1021/acs.jcim.1c01170

# Configurations : 157,348

# Atoms : 4,021,653

# Elements : 10

Methods : DFT-revPBE

Software : ADF

Downloads : 61

Matbench_perovskites

Download Original Data Files 3.2 MB

Download Dataset Parquet Files 8.4 MB

Download Dataset XYZ Files 1.3 MB

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Description :

The Matbench_perovskites dataset is a Matbench v0.1 test dataset for predicting formation energy from crystal structure. Adapted from an original data...

Authors :

Alexander Dunn, Qi Wang, Alex Ganose, Daniel Dopp,...

Elements :

Ag, Al, As, Au, B, Ba, Be, Bi, Ca, Cd, Co, Cr, Cs, Cu, F...

Source Data : https://matbench.materialsproject.org/

Source Pub. : https://doi.org/10.1039/C2EE22341D

# Configurations : 18,926

# Atoms : 94,630

# Elements : 56

Methods : DFT-rPBE

Software : GPAW

Downloads : 61

Chig-AIMD_scaffold_val

Download Original Data Files 9.3 GB

Download Dataset Parquet Files 1.6 GB

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Description :

Validation configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. ...

Authors :

Tong Wang, Xinheng He, Mingyu Li, Bin Shao, Tie-Ya...

Elements :

C, H, N, O

Source Data : https://doi.org/10.1038/s41597-023-02465-9

Source Pub. : https://doi.org/10.6084/m9.figshare.22786730.v4

# Configurations : 198,978

# Atoms : 33,030,348

# Elements : 4

Methods : DFT-M06-2X

Software : ORCA 4.2.1

Downloads : 60

reduced-perovskite_and_oxidized-marokite_oxides

Download Original Data Files 27.7 MB

Download Dataset Parquet Files 9.1 MB

Download Dataset XYZ Files 5.1 MB

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Description :

Dataset contains DFT calculations of oxygen-deficient perovskites from the Ca2Fe2O5-brownmillerite and Ca2Mn2O5 structures; and tunnel CaMn4O8, a deri...

Authors :

M. Elena Arroyo-de Dompablo, José Luis Casals

Elements :

Ca, Fe, Mn, O

Source Data : https://doi.org/10.24435/materialscloud:x9-qr

Source Pub. : http://doi.org/10.1016/j.ensm.2019.06.002

# Configurations : 2,919

# Atoms : 387,258

# Elements : 4

Methods : DFT-PBE

Software : VASP

Downloads : 60

SAIT_semiconductors_ACS_2023_SiN_train

Download Original Data Files 36.6 MB

Download Dataset Parquet Files 62.5 MB

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Description :

Training configurations from the SAIT_semiconductors_ACS_2023_SiN dataset. This dataset contains SiN, Si and N configurations from the SAIT semiconduc...

Authors :

Geonu Kim, Byunggook Na, Gunhee Kim, Hyuntae Cho, ...

Elements :

N, Si

Source Data : https://github.com/SAITPublic/MLFF-Framework

Source Pub. : https://openreview.net/forum?id=hr9Bd1A9Un

# Configurations : 22,494

# Atoms : 1,283,591

# Elements : 2

Methods : DFT-PBE

Software : VASP

Downloads : 60

xxMD-CASSCF_train

Download Original Data Files 59.3 MB

Download Dataset Parquet Files 139.1 MB

Download Dataset XYZ Files 47.5 MB

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Description :

Training dataset from xxMD-CASSCF. The xxMD (Extended Excited-state Molecular Dynamics) dataset is a comprehensive collection of non-adiabatic traject...

Authors :

Zihan Pengmei, Yinan Shu, Junyu Liu

Elements :

C, H, N, O, S

Source Data : https://github.com/zpengmei/xxMD

Source Pub. : https://doi.org/10.1038/s41597-024-03019-3

Other Links :

https://doi.org/10.48550/arXiv.2308.11155

# Configurations : 43,393

# Atoms : 807,456

# Elements : 5

Methods : SA-CASSCF

Software : OpenMolcas 22.06

Downloads : 58

JARVIS_C2DB

Download Original Data Files 4.9 MB

Download Dataset Parquet Files 2.0 MB

Download Dataset XYZ Files 490.4 KB

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Description :

The JARVIS-C2DB dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This subset contains configura...

Authors :

Sten Haastrup, Mikkel Strange, Mohnish Pandey, Tho...

Elements :

Ag, Al, As, Au, B, Ba, Bi, Br, C, Ca, Cd, Cl, Co, Cr, Cs...

Source Data : https://ndownloader.figshare.com/files/28682010

Source Pub. : https://doi.org/10.1088/2053-1583/aacfc1

Other Links :

https://jarvis.nist.gov/

# Configurations : 3,520

# Atoms : 17,990

# Elements : 61

Methods : DFT-PBE

Software : GPAW

Downloads : 58

AgAu-nanoalloy_MSMSE_2021

Download Original Data Files 113.6 MB

Download Dataset Parquet Files 59.9 MB

Download Dataset XYZ Files 40.2 MB

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Description :

Approximately 50,000 configurations of Au, Ag and AuAg used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential.

Authors :

Yinan Wang, Xiaoyang Wang, Linfeng Zhang, Ben Xu, ...

Elements :

Ag, Au

Source Data : https://www.aissquare.com/datasets/detail?pageType=datasets&name=AgAu-nanoalloy

Source Pub. : https://doi.org/10.1088/1361-651X/ac4002

Other Links :

https://doi.org/10.48550/arXiv.2108.06232

# Configurations : 51,702

# Atoms : 1,186,478

# Elements : 2

Methods : DFT-PBE+D3

Software : VASP

Downloads : 58

C_Gardner_2022

Download Original Data Files 775.0 MB

Download Dataset Parquet Files 1.1 GB

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Description :

Approximately 115,000 configurations of carbon with 200 atoms, with simulated melt, quench, reheat, then annealing at the noted temperature. Includes ...

Authors :

John L. A. Gardner, Zoé Faure Beaulieu, Volker L. ...

Elements :

Source Data : https://github.com/jla-gardner/carbon-data

Source Pub. : https://doi.org/10.1039/D2DD00137C

Other Links :

https://doi.org/10.48550/arXiv.2211.16443

# Configurations : 115,199

# Atoms : 23,039,800

# Elements : 1

Methods : IP-C-GAP-17

Software : LAMMPS

Downloads : 57

23-Single-Element-DNPs_RSCDD_2023-Co

Download Original Data Files 31.4 MB

Download Dataset Parquet Files 3.2 MB

Download Dataset XYZ Files 2.1 MB

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Description :

Configurations of Co from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purp...

Authors :

Christopher M. Andolina, Wissam A. Saidi

Elements :

Source Data : https://github.com/saidigroup/23-Single-Element-DNPs

Source Pub. : https://doi.org/10.1039/D3DD00046J

# Configurations : 3,337

# Atoms : 67,026

# Elements : 1

Methods : DFT-PBE

Software : VASP

Downloads : 57

AFF_JCP_2022

Download Original Data Files 86.1 MB

Download Dataset Parquet Files 134.5 MB

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Description :

Approximately 145,000 configurations of alkane, aspirin, alpha-glucose and uracil, partly taken from the MD-17 dataset, used in training an 'Atomic Ne...

Authors :

Hao Li, Musen Zhou, Jessalyn Sebastian, Jianzhong ...

Elements :

C, H, N, O

Source Data : https://github.com/UncertaintyQuantification/AFF/tree/master

Source Pub. : https://doi.org/10.1063/5.0088017

# Configurations : 143,756

# Atoms : 1,911,045

# Elements : 4

Methods : DFT-PBE-vdW-TS

Software : Q-Chem

Downloads : 56

H_nature_2022

Download Original Data Files 74.0 MB

Download Dataset Parquet Files 156.8 MB

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Description :

Over 300,000 configurations in an expanded dataset of 19 hydrogen combustion reaction channels. Intrinsic reaction coordinate calculations (IRC) are c...

Authors :

Xingyi Guan, Akshaya Das, Christopher J. Stein, Fa...

Elements :

H, O

Source Data : https://doi.org/10.6084/m9.figshare.19601689.v3

Source Pub. : https://doi.org/10.1038/s41597-022-01330-5

# Configurations : 315,943

# Atoms : 1,399,037

# Elements : 2

Methods : DFT-ωB97X-V

Software : Q-Chem

Downloads : 56

discrepencies_and_error_metrics_NPJ_2023_interstitial_re_testing_set

Download Original Data Files 411.6 KB

Download Dataset Parquet Files 953.2 KB

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Description :

Structures from discrepencies_and_error_metrics_NPJ_2023 test set; these include an interstitial. The full discrepencies_and_error_metrics_NPJ_2023 da...

Authors :

Yunsheng Liu, Xingfeng He, Yifei Mo

Elements :

Source Data : https://github.com/mogroupumd/Silicon_MLIP_datasets

Source Pub. : https://doi.org/10.1038/s41524-023-01123-3

# Configurations : 100

# Atoms : 6,500

# Elements : 1

Methods : DFT-PBE

Software : VASP 5.4.4

Downloads : 54

COMP6v2-wB97X-631Gd

Download Original Data Files 143.9 MB

Download Dataset Parquet Files 327.2 MB

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Description :

COMP6v2-wB97X-631Gd is the portion of COMP6v2 calculated at the wB97X/631Gd level of theory. COmprehensive Machine-learning Potential (COMP6) Benchmar...

Authors :

Kate Huddleston, Roman Zubatyuk, Justin Smith, Adr...

Elements :

C, Cl, F, H, N, O, S

Source Data : https://doi.org/10.5281/zenodo.10126157

Source Pub. : https://doi.org/10.1021/acs.jctc.0c00121

# Configurations : 157,718

# Atoms : 3,897,748

# Elements : 7

Methods : DFT-ωB97X

Software : Gaussian 09

Downloads : 54

JARVIS_QM9_STD_JCTC

Download Original Data Files 61.5 MB

Download Dataset Parquet Files 109.6 MB

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Description :

The JARVIS_QM9_STD_JCTC dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contains ...

Authors :

Raghunathan Ramakrishnan, Pavlo O. Dral, Matthias ...

Elements :

C, F, H, N, O

Source Data : https://ndownloader.figshare.com/files/28715319

Source Pub. : https://doi.org/10.1038/sdata.2014.22

# Configurations : 130,829

# Atoms : 2,359,192

# Elements : 5

Methods : DFT-B3LYP

Software : Gaussian 09

Downloads : 53

JARVIS_MEGNet2

Download Original Data Files 40.2 MB

Download Dataset Parquet Files 121.2 MB

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Description :

The JARVIS-MEGNet2 dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This subset contains 133K m...

Authors :

Chi Chen, Weike Ye, Yunxing Zuo, Chen Zheng, Shyue...

Elements :

Ac, Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce...

Source Data : https://ndownloader.figshare.com/files/28332741

Source Pub. : https://doi.org/10.1021/acs.chemmater.9b01294

Other Links :

https://jarvis.nist.gov/

# Configurations : 133,407

# Atoms : 3,880,004

# Elements : 89

Methods : DFT-PBE

Software : VASP

Downloads : 53

OMat24_validation_aimd-from-PBE-1000-npt

Download Original Data Files 260.2 MB

Download Dataset Parquet Files 151.0 MB

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Description :

The val_aimd-from-PBE-1000-npt validation split of OMat24 (Open Materials 2024). OMat24 is a large-scale open dataset of density functional theory (DF...

Authors :

Luis Barroso-Luque, Muhammed Shuaibi, Xiang Fu, Br...

Elements :

Ac, Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl...

Source Data : https://fair-chem.github.io/inorganic_materials/datasets/omat24.html

Source Pub. : https://doi.org/10.48550/arXiv.2410.12771

Other Links :

https://doi.org/10.1002/adma.202210788 https://huggingface.co/datasets/fairchem/OMAT24

# Configurations : 202,758

# Atoms : 1,710,254

# Elements : 85

Methods : DFT-PBE+U

Software : VASP

Downloads : 53

Transition1x-test

Download Original Data Files 5.5 GB

Download Dataset Parquet Files 145.9 MB

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Description :

The test split of the Transition1x dataset. Transition1x is a benchmark dataset containing 9.6 million Density Functional Theory (DFT) calculations of...

Authors :

Mathias Schreiner, Arghya Bhowmik, Tejs Vegge, Jon...

Elements :

C, H, N, O

Source Data : https://doi.org/10.6084/m9.figshare.19614657.v4

Source Pub. : https://doi.org/10.1038/s41597-022-01870-w

Other Links :

https://gitlab.com/matschreiner/Transition1x

# Configurations : 190,261

# Atoms : 2,106,595

# Elements : 4

Methods : DFT-ωB97X

Software : ORCA 5.0.2

Downloads : 52

OMat24_validation_aimd-from-PBE-1000-nvt

Download Original Data Files 249.8 MB

Download Dataset Parquet Files 145.5 MB

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Description :

The val_aimd-from-PBE-1000-nvt validation split of OMat24 (Open Materials 2024). OMat24 is a large-scale open dataset of density functional theory (DF...

Authors :

Luis Barroso-Luque, Muhammed Shuaibi, Xiang Fu, Br...

Elements :

Ac, Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl...

Source Data : https://fair-chem.github.io/inorganic_materials/datasets/omat24.html

Source Pub. : https://doi.org/10.48550/arXiv.2410.12771

Other Links :

https://doi.org/10.1002/adma.202210788 https://huggingface.co/datasets/fairchem/OMAT24

# Configurations : 195,575

# Atoms : 1,643,554

# Elements : 85

Methods : DFT-PBE+U

Software : VASP

Downloads : 52

Chig-AIMD_random_val

Download Original Data Files 9.3 GB

Download Dataset Parquet Files 1.6 GB

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Description :

Validation configurations from the 'random' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We...

Authors :

Tong Wang, Xinheng He, Mingyu Li, Bin Shao, Tie-Ya...

Elements :

C, H, N, O

Source Data : https://doi.org/10.1038/s41597-023-02465-9

Source Pub. : https://doi.org/10.6084/m9.figshare.22786730.v4

# Configurations : 198,985

# Atoms : 33,031,510

# Elements : 4

Methods : DFT-M06-2X

Software : ORCA 4.2.1

Downloads : 52

NVNMD_GeTe

Download Original Data Files 20.5 MB

Download Dataset Parquet Files 17.5 MB

Download Dataset XYZ Files 8.8 MB

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Description :

Approximately 5,000 configurations of GeTe used in training of a non-von Neumann multiplication-less DNN model.

Authors :

Pinghui Mo, Chang Li, Dan Zhao, Yujia Zhang, Mengc...

Elements :

Ge, Te

Source Data : https://github.com/LiuGroupHNU/nvnmd

Source Pub. : https://doi.org/10.1038/s41524-022-00773-z

Other Links :

https://doi.org/10.1109/LED.2020.2964779

# Configurations : 5,025

# Atoms : 321,600

# Elements : 2

Methods : DFT-GGA

Software : SIESTA

Downloads : 51

DFT_polymorphs_PNAS_2022_PBE_TS_benzene_train

Download Original Data Files 43.9 MB

Download Dataset Parquet Files 73.1 MB

Download Dataset XYZ Files 45.9 MB

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Description :

Benzene training PBE-TS dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, and...

Authors :

Venkat Kapil, Edgar A. Engel

Elements :

C, H

Source Data : https://doi.org/10.24435/materialscloud:vp-jf

Source Pub. : https://doi.org/10.1073/pnas.2111769119

Other Links :

https://github.com/venkatkapil24/data_molecular_fluctuations

# Configurations : 54,990

# Atoms : 1,601,760

# Elements : 2

Methods : DFT-PBE+TS

Software : Quantum ESPRESSO v6.3

Downloads : 50

WS22_urea

Download Original Data Files 42.6 MB

Download Dataset Parquet Files 91.6 MB

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Description :

Configurations of urea from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geometries...

Authors :

Max Pinheiro Jr, Shuang Zhang, Pavlo O. Dral, Mari...

Elements :

C, H, N, O

Source Data : https://doi.org/10.5281/zenodo.7032333

Source Pub. : https://doi.org/10.1038/s41597-023-01998-3

# Configurations : 119,992

# Atoms : 959,936

# Elements : 4

Methods : DFT-PBE0

Software : Gaussian 09

Downloads : 49

Carolina_Materials

Download Original Data Files 26.8 MB

Download Dataset Parquet Files 113.2 MB

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Description :

Carolina Materials contains structures used to train several machine learning models for the efficient generation of hypothetical inorganic materials....

Authors :

Yong Zhao, Mohammed Al-Fahdi, Ming Hu, Edirisuriya...

Elements :

Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Cl, Co, Cr...

Source Data : https://zenodo.org/records/8381476

Source Pub. : https://doi.org/10.1002/advs.202100566

Other Links :

http://www.carolinamatdb.org/ https://github.com/IntelLabs/matsciml

# Configurations : 214,267

# Atoms : 3,168,298

# Elements : 64

Methods : DFT-PBE

Software : VASP

Downloads : 49

Transition1x-validation

Download Original Data Files 5.5 GB

Download Dataset Parquet Files 240.6 MB

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Description :

The validation split of the Transition1x dataset. Transition1x is a benchmark dataset containing 9.6 million Density Functional Theory (DFT) calculati...

Authors :

Mathias Schreiner, Arghya Bhowmik, Tejs Vegge, Jon...

Elements :

C, H, N, O

Source Data : https://doi.org/10.6084/m9.figshare.19614657.v4

Source Pub. : https://doi.org/10.1038/s41597-022-01870-w

Other Links :

https://gitlab.com/matschreiner/Transition1x

# Configurations : 264,972

# Atoms : 3,743,153

# Elements : 4

Methods : DFT-ωB97X

Software : ORCA 5.0.2

Downloads : 49

SN2_JCTC_2019

Download Original Data Files 119.2 MB

Download Dataset Parquet Files 181.3 MB

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Description :

The SN2 dataset was generated as a partner benchmark dataset, along with the 'solvated protein fragments' dataset, for measuring the performance of ma...

Authors :

Oliver T. Unke, Markus Meuwly

Elements :

Br, C, Cl, F, H, I

Source Data : https://doi.org/10.5281/zenodo.2605341

Source Pub. : https://doi.org/10.1021/acs.jctc.9b00181

# Configurations : 394,653

# Atoms : 2,194,070

# Elements : 6

Methods : DFT-DSD-BLYP+D3(BJ)

Software : ORCA 4.0.1

Downloads : 49

OC22-IS2RE-Train

Download Original Data Files 9.4 GB

Download Dataset Parquet Files 30.6 GB

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Description :

Training configurations for the initial structure to relaxed total energy (IS2RE) task of OC22. Open Catalyst 2022 (OC22) is a database of training tr...

Authors :

Richard Tran, Janice Lan, Muhammed Shuaibi, Brando...

Elements :

Ag, Al, As, Au, Ba, Be, Bi, C, Ca, Cd, Ce, Co, Cr, Cs, C...

Source Data : https://fair-chem.github.io/catalysts/datasets/oc22.html

Source Pub. : https://doi.org/10.1021/acscatal.2c05426

Other Links :

https://opencatalystproject.org/

# Configurations : 7,861,269

# Atoms : 633,950,726

# Elements : 57

Methods : DFT-PBE+U

Software : VASP

Downloads : 49

ANI-2x-wB97MV-def2TZVPP

Download Original Data Files 2.0 GB

Download Dataset Parquet Files 9.7 GB

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Description :

ANI-2x-wB97MV-def2TZVPP is a portion of the ANI-2x dataset, which includes DFT-calculated energies for structures from 2 to 63 atoms in size containin...

Authors :

Kate Huddleston, Roman Zubatyuk, Justin Smith, Adr...

Elements :

C, Cl, F, H, N, O, S

Source Data : https://doi.org/10.5281/zenodo.10108942

Source Pub. : https://doi.org/10.1021/acs.jctc.0c00121

# Configurations : 9,649,797

# Atoms : 146,703,867

# Elements : 7

Methods : DFT-ωB97M-V

Software : ORCA 4.2.1

Downloads : 49

xxMD-CASSCF_validation

Download Original Data Files 27.2 MB

Download Dataset Parquet Files 68.7 MB

Download Dataset XYZ Files 23.8 MB

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Description :

Validation dataset from xxMD-CASSCF. The xxMD (Extended Excited-state Molecular Dynamics) dataset is a comprehensive collection of non-adiabatic traje...

Authors :

Zihan Pengmei, Yinan Shu, Junyu Liu

Elements :

C, H, N, O, S

Source Data : https://github.com/zpengmei/xxMD

Source Pub. : https://doi.org/10.1038/s41597-024-03019-3

Other Links :

https://doi.org/10.48550/arXiv.2308.11155

# Configurations : 21,616

# Atoms : 402,369

# Elements : 5

Methods : SA-CASSCF

Software : OpenMolcas 22.06

Downloads : 48

NEP_PRB_2021

Download Original Data Files 27.7 MB

Download Dataset Parquet Files 23.7 MB

Download Dataset XYZ Files 13.1 MB

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Description :

Approximately 7,000 distinct configurations of 2D-silicene, silicon, and PbTe. Silicon data used from http://dx.doi.org/10.1103/PhysRevX.8.041048. Dat...

Authors :

Zheyong Fan

Elements :

Pb, Si, Te

Source Data : https://doi.org/10.5281/zenodo.5109599

Source Pub. : https://doi.org/10.1103/PhysRevB.104.104309

# Configurations : 7,077

# Atoms : 528,999

# Elements : 3

Methods : DFT-PW91, DFT-PBE

Software : CASTEP, VASP, Quantum ESPRESSO

Downloads : 47

SAIT_semiconductors_ACS_2023_SiN_validation

Download Original Data Files 4.6 MB

Download Dataset Parquet Files 8.3 MB

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Description :

Validation configurations from the SAIT_semiconductors_ACS_2023_SiN dataset. This dataset contains SiN, Si and N configurations from the SAIT semicond...

Authors :

Geonu Kim, Byunggook Na, Gunhee Kim, Hyuntae Cho, ...

Elements :

N, Si

Source Data : https://github.com/SAITPublic/MLFF-Framework

Source Pub. : https://openreview.net/forum?id=hr9Bd1A9Un

# Configurations : 2,822

# Atoms : 159,951

# Elements : 2

Methods : DFT-PBE

Software : VASP

Downloads : 47

Sn-SCAN_PRM_2023

Download Original Data Files 2.4 MB

Download Dataset Parquet Files 5.4 MB

Download Dataset XYZ Files 3.6 MB

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Description :

Approximately 6,500 configurations of Sn, including Sn8, Sn16 and Sn32, used in developing a deep potential that predicts the phase diagram of Sn.

Authors :

Tao Chen, Fengbo Yuan, Jianchuan Liu, Huayun Geng,...

Elements :

Source Data : https://www.aissquare.com/datasets/detail?pageType=datasets&name=Sn-SCAN

Source Pub. : https://doi.org/10.1103/PhysRevMaterials.7.053603

# Configurations : 6,612

# Atoms : 111,768

# Elements : 1

Methods : DFT-SCAN

Software : VASP

Downloads : 46

WS22_dmabn

Download Original Data Files 96.6 MB

Download Dataset Parquet Files 155.0 MB

Download Dataset XYZ Files 67.6 MB

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Description :

Configurations of dmabn from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geometrie...

Authors :

Max Pinheiro Jr, Shuang Zhang, Pavlo O. Dral, Mari...

Elements :

C, H, N

Source Data : https://doi.org/10.5281/zenodo.7032333

Source Pub. : https://doi.org/10.1038/s41597-023-01998-3

# Configurations : 119,994

# Atoms : 2,519,874

# Elements : 3

Methods : DFT-PBE0

Software : Gaussian 09

Downloads : 46

OC22-S2EF-Train

Download Original Data Files 9.4 GB

Download Dataset Parquet Files 32.3 GB

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Description :

Training configurations for the structure to total energy and forces task (S2EF) of OC22. Open Catalyst 2022 (OC22) is a database of training trajecto...

Authors :

Richard Tran, Janice Lan, Muhammed Shuaibi, Brando...

Elements :

Ag, Al, As, Au, Ba, Be, Bi, C, Ca, Cd, Ce, Co, Cr, Cs, C...

Source Data : https://fair-chem.github.io/catalysts/datasets/oc22.html

Source Pub. : https://doi.org/10.1021/acscatal.2c05426

Other Links :

https://opencatalystproject.org/

# Configurations : 8,356,688

# Atoms : 668,033,119

# Elements : 57

Methods : DFT-PBE+U

Software : VASP

Downloads : 46

DFT_polymorphs_PNAS_2022_PBE0_MBD_succinic_acid_test

Download Original Data Files 133.1 KB

Download Dataset Parquet Files 342.0 KB

Download Dataset XYZ Files 140.4 KB

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Description :

Succinic acid test PBE0-MBD dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid,...

Authors :

Venkat Kapil, Edgar A. Engel

Elements :

C, H, O

Source Data : https://doi.org/10.24435/materialscloud:vp-jf

Source Pub. : https://doi.org/10.1073/pnas.2111769119

Other Links :

https://github.com/venkatkapil24/data_molecular_fluctuations

# Configurations : 200

# Atoms : 5,600

# Elements : 3

Methods : DFT-PBE+TS

Software : Quantum ESPRESSO v6.3

Downloads : 45

CGM-MLP_natcomm2023_screening_carbon-cluster@Cu_train

Download Original Data Files 2.8 MB

Download Dataset Parquet Files 4.8 MB

Download Dataset XYZ Files 2.9 MB

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Description :

588 structures selected from the AIMD simulation of the Cu(111) slab, including both the C1-C18 clusters on the Cu(111) slab. This dataset was one of ...

Authors :

Di Zhang, Peiyun Yi, Xinmin Lai, Linfa Peng, Hao L...

Elements :

C, Cu

Source Data : https://github.com/sjtudizhang/CGM-MLP

Source Pub. : https://doi.org/10.1038/s41467-023-44525-z

# Configurations : 588

# Atoms : 115,460

# Elements : 2

Methods : DFT-PBE+D3

Software : CP2K

Downloads : 45

glass-ceramic_lithium_thiophosphate_electrolytes_

Download Original Data Files 6.4 MB

Download Dataset Parquet Files 13.8 MB

Download Dataset XYZ Files 7.1 MB

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Description :

This database contains computationally generated atomic structures of glass-ceramics lithium thiophosphates (gc-LPS) with the general composition (Li2... This database contains computationally generated atomic structures of glass-ceramics lithium thiophosphates (gc-LPS) with the general composition (Li2S)x(P2S5)1-x. Total energies and interatomic forces from density-functional theory (DFT) calculations are included. The DFT calculations used projector-augmented-wave (PAW) pseudopotentials and the Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional as implemented in the Vienna Ab Initio Simulation Package (VASP) and a kinetic energy cutoff of 520 eV. The first Brillouin zone was sampled using VASP's fully automatic k-point scheme with a length parameter Rk = 25Å. The gc-LPS structures were generated using a combination of different sampling methods. Initial amorphous structure models were generated with ab initio molecular dynamics (AIMD) simulations of supercells at 1200 K using a Nose-Hoover thermostat with a time step of 1 fs. To obtain near-ground-state structures as reference for the machine-learning potential, 150 evenly spaced snapshots were extracted from the AIMD trajectories that were reoptimized with DFT geometry optimizations at zero Kelvin. Additional structures were generated by scaling the lattice parameters of the crystalline LPS structures (see below) by ±15% and perturbing atomic positions in AIMD simulations as described above.The resulting database was used to train a specialized ANN potential for the sampling of structures along the Li2S-P2S5 composition line with a genetic-algorithm (GA) as implemented in the atomistic evolution (ævo) package, following a previously reported protocol. Starting from supercells of the ideal crystal structures, either Li and S atoms were removed with a ratio of 2:1, or P and S atoms were removed with a ratio of 2:5, and low-energy configurations were determined with GA sampling. A population size of 32 trials and a mutation rate of 10% were employed. The ANN potential was iteratively refined by including additional sampled structures in the training. For each composition, at least 10 lowest energy structure models identified with the ANN-GA approach were selected and fully relaxed with DFT.Also included in the present database are the XSF files of the previously reported crystalline phases LiPS3, Li2PS3, Li4P2S7, Li7P3S11, α-Li3PS4, β-Li3PS4, γ-Li3PS4, and Li48P16S61. The crystal structures were obtained from the Inorganic Crystal Structure Database (ICSD). the Materials Project (MP) database, the Open Quantum Materials Database (OQMD), and the AFLOW database. The configuration names indicate the journal reference and the database.

Authors :

Haoyue Guo, Nongnuch Artrith

Elements :

Li, P, S

Source Data : https://doi.org/10.24435/materialscloud:j5-tz

Source Pub. : https://doi.org/10.1021/acs.chemmater.2c00267

# Configurations : 6,055

# Atoms : 264,604

# Elements : 3

Methods : DFT-PBE

Software : VASP

Downloads : 45

SPICE_2023

Download Original Data Files 9.5 GB

Download Dataset Parquet Files 176.8 MB

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Description :

SPICE (Small-Molecule/Protein Interaction Chemical Energies) is a collection of quantum mechanical data for training potential functions. The emphasis...

Authors :

Peter Eastman, Pavan Kumar Behara, David L. Dotson...

Elements :

Br, C, Ca, Cl, F, H, I, K, Li, N, Na, O, P, S

Source Data : https://doi.org/10.5281/zenodo.8222043

Source Pub. : https://doi.org/10.1038/s41597-022-01882-6

# Configurations : 116,504

# Atoms : 3,382,829

# Elements : 14

Methods : DFT-ωB97M+D3(BJ)

Software : Psi4 1.4.1

Downloads : 45

JARVIS_EPC_2D

Download Original Data Files 516.6 KB

Download Dataset Parquet Files 566.9 KB

Download Dataset XYZ Files 18.1 KB

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Description :

The JARVIS_EPC_2D dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This subset contains con...

Authors :

Daniel Wines, Kamal Choudhary, Adam J. Biacchi, ev...

Elements :

Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cl, Co, Cr, Cu...

Source Data : https://figshare.com/ndownloader/files/38950433

Source Pub. : https://doi.org/10.1021/acs.nanolett.2c04420

Other Links :

https://jarvis.nist.gov/

# Configurations : 161

# Atoms : 788

# Elements : 55

Methods : DFT-PBEsol

Software : Quantum ESPRESSO

Downloads : 44

MD22_DHA

Download Original Data Files 85.8 MB

Download Dataset Parquet Files 156.1 MB

Download Dataset XYZ Files 100.6 MB

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Description :

Dataset containing MD trajectories of DHA (docosahexaenoic acid) from the MD22 benchmark set. MD22 represents a collection of datasets in a benchmark ...

Authors :

Stefan Chmiela, Valentin Vassilev-Galindo, Oliver ...

Elements :

C, H, O

Source Data : http://sgdml.org/

Source Pub. : https://doi.org/10.1126/sciadv.adf0873

# Configurations : 69,744

# Atoms : 3,905,664

# Elements : 3

Methods : DFT-PBE+MBE

Software : FHI-aims

Downloads : 44

23-Single-Element-DNPs_RSCDD_2023-Sb

Download Original Data Files 31.4 MB

Download Dataset Parquet Files 5.1 MB

Download Dataset XYZ Files 3.6 MB

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Description :

Configurations of Sb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purp...

Authors :

Christopher M. Andolina, Wissam A. Saidi

Elements :

Source Data : https://github.com/saidigroup/23-Single-Element-DNPs

Source Pub. : https://doi.org/10.1039/D3DD00046J

# Configurations : 5,107

# Atoms : 115,196

# Elements : 1

Methods : DFT-PBE

Software : VASP

Downloads : 44

UNEP_v1_2023_train

Download Original Data Files 360.7 MB

Download Dataset Parquet Files 245.5 MB

Download Dataset XYZ Files 182.1 MB

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Description :

The training set for UNEP-v1 (version 1 of Unified NeuroEvolution Potential), a model implemented in GPUMD.

Authors :

Keke Song, Rui Zhao, Jiahui Liu, Yanzhou Wang, Eri...

Elements :

Ag, Al, Au, Cr, Cu, Mg, Mo, Ni, Pb, Pd, Pt, Ta, Ti, V, W...

Source Data : https://zenodo.org/doi/10.5281/zenodo.10081676

Source Pub. : https://doi.org/10.1038/s41467-024-54554-x

Other Links :

https://doi.org/10.48550/arXiv.2311.04732

# Configurations : 104,799

# Atoms : 6,840,534

# Elements : 16

Methods : DFT-PBE

Software : VASP

Downloads : 44

QM9x

Download Original Data Files 112.5 MB

Download Dataset Parquet Files 150.1 MB

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Description :

Dataset containing DFT calculations of energy and forces for all configurations in the QM9 dataset, recalculated with the ωB97X functional and 6-31G(d...

Authors :

Mathias Schreiner, Arghya Bhowmik, Tejs Vegge, Jon...

Elements :

C, F, H, N, O

Source Data : https://doi.org/10.6084/m9.figshare.20449701.v2

Source Pub. : https://doi.org/10.1038/s41597-022-01870-w

# Configurations : 133,871

# Atoms : 2,407,494

# Elements : 5

Methods : DFT-ωB97X

Software : ORCA 5.0.2

Downloads : 44

OC22-IS2RE-Validation-in-domain

Download Original Data Files 9.4 GB

Download Dataset Parquet Files 1.6 GB

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Description :

In-domain validation configurations for the initial structure to relaxed total energy (IS2RE) task of OC22. Open Catalyst 2022 (OC22) is a database of...

Authors :

Richard Tran, Janice Lan, Muhammed Shuaibi, Brando...

Elements :

Ag, Al, As, Au, Ba, Be, Bi, C, Ca, Cd, Ce, Co, Cr, Cs, C...

Source Data : https://fair-chem.github.io/catalysts/datasets/oc22.html

Source Pub. : https://doi.org/10.1021/acscatal.2c05426

Other Links :

https://opencatalystproject.org/

# Configurations : 441,623

# Atoms : 35,243,458

# Elements : 57

Methods : DFT-PBE+U

Software : VASP

Downloads : 44

HO_PNAS_2019

Download Original Data Files 13.7 MB

Download Dataset Parquet Files 10.4 MB

Download Dataset XYZ Files 6.5 MB

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Description :

1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.

Authors :

Bingqing Cheng, Edgar A. Engel, Jörg Behler, Chris...

Elements :

H, O

Source Data : https://archive.materialscloud.org/record/2018.0020/v1

Source Pub. : https://doi.org/10.1073/pnas.1815117116

# Configurations : 1,588

# Atoms : 304,896

# Elements : 2

Methods : DFT-revPBE0+D3

Software : CP2K

Downloads : 44

mbGDML_maldonado_2023

Download Original Data Files 49.8 MB

Download Dataset Parquet Files 61.3 MB

Download Dataset XYZ Files 20.4 MB

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Description :

Configurations of water, acetonitrile and methanol, simulated with ASE and modeled using a variety of software and methods: GAP, SchNet, GDML, ORCA an...

Authors :

Alex M. Maldonado

Elements :

C, H, N, O

Source Data : https://doi.org/10.5281/zenodo.7112197

Source Pub. : https://doi.org/10.26434/chemrxiv-2023-wdd1r

# Configurations : 24,509

# Atoms : 711,324

# Elements : 4

Methods : IP-SchNet, GFN2-xTB, IP-mbGDML, IP-GAP, MP2

Software : ORCA

Downloads : 44

Alex_MP-20_train

Download Original Data Files 191.5 MB

Download Dataset Parquet Files 325.3 MB

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Description :

The train split of the dataset Alex_MP-20. This dataset contains structures from the Alexandria (Schmidt et al. 2022) and MP-20 (Materials Project 202...

Authors :

Claudio Zeni, Robert Pinsler, Daniel Zügner, Andre...

Elements :

Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl, Co...

Source Data : https://github.com/microsoft/mattergen

Source Pub. : https://doi.org/10.1038/s41586-025-08628-5

# Configurations : 540,162

# Atoms : 5,184,565

# Elements : 76

Methods : DFT-PBE

Software : VASP

Downloads : 43

23-Single-Element-DNPs_all_trajectories

Download Original Data Files 621.4 MB

Download Dataset Parquet Files 142.2 MB

Download Dataset XYZ Files 10.3 MB

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Description :

The full trajectories from the VASP runs used to generate the 23-Single-Element-DNPs training sets. Configuration sets are available for each element.

Authors :

Christopher M. Andolina, Wissam A. Saidi

Elements :

Ag, Al, Au, Co, Cu, Ge, I, Kr, Li, Mg, Mo, Nb, Ni, Os, P...

Source Data : https://github.com/saidigroup/23-Single-Element-DNPs

Source Pub. : https://doi.org/10.1039/D3DD00046J

# Configurations : 108,644

# Atoms : 2,352,424

# Elements : 23

Methods : DFT-PBE

Software : Quantum ESPRESSO

Downloads : 43

TiO2_CMS2016

Download Original Data Files 4.4 MB

Download Dataset Parquet Files 9.2 MB

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Description :

TiO2 dataset that was designed to build atom neural network potentials (ANN) by Artrith et al. using the AENET package. This dataset includes various ...

Authors :

Nongnuch Artrith, Alexander Urban

Elements :

O, Ti

Source Data : https://github.com/DescriptorZoo/sensitivity-dimensionality-results/tree/master/datasets/TiO2

Source Pub. : https://doi.org/10.1016/j.commatsci.2015.11.047

# Configurations : 7,809

# Atoms : 165,080

# Elements : 2

Methods : DFT-PBE

Software : Quantum ESPRESSO

Downloads : 42

JARVIS_Open_Catalyst_100K

Download Original Data Files 127.5 MB

Download Dataset Parquet Files 101.7 MB

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Description :

The JARVIS_Open_Catalyst_100K dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This subset ...

Authors :

Lowik Chanussot, Abhishek Das, Siddharth Goyal, Th...

Elements :

Ag, Al, As, Au, B, Bi, C, Ca, Cd, Cl, Co, Cr, Cs, Cu, Fe...

Source Data : https://figshare.com/ndownloader/files/40902845

Source Pub. : https://doi.org/10.1021/acscatal.0c04525

Other Links :

https://jarvis.nist.gov/ https://github.com/Open-Catalyst-Project/ocp

# Configurations : 124,929

# Atoms : 9,719,646

# Elements : 56

Methods : DFT-rPBE

Software : VASP

Downloads : 41

q-AQUA

Download Original Data Files 17.2 MB

Download Dataset Parquet Files 46.6 MB

Download Dataset XYZ Files 15.6 MB

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Description :

The a-AQUA dataset was generated to address the need for a training set for a water PES that includes 2-body, 3-body and 4-body interactions calculate...

Authors :

Qi Yu, Chen Qu, Paul L. Houston, Riccardo Conte, A...

Elements :

H, O

Source Data : https://github.com/jmbowma/q-AQUA

Source Pub. : https://doi.org/10.1021/acs.jpclett.2c00966

# Configurations : 120,162

# Atoms : 877,128

# Elements : 2

Methods : CCSD(T)/CBS, CCSD(T)-F12a, CCSD(T)-F12

Software : MOLPRO

Downloads : 40

alkali-metal_intercalation_in_disordered_carbon_anode_materials_JMCA2019

Download Original Data Files 2.6 MB

Download Dataset Parquet Files 4.3 MB

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Description :

A dataset created as part of a combination DFT-ML approach to study three alkali metals (K, Li, Na) in model carbon systems at a range of densities an...

Authors :

Jian-Xing Huang, Gábor Csányi, Jin-Bao Zhao, Jun C...

Elements :

C, K, Li, Na

Source Data : https://doi.org/10.17863/CAM.42087

Source Pub. : https://doi.org/10.1039/C9TA05453G

# Configurations : 1,365

# Atoms : 298,050

# Elements : 4

Methods : DFT-optB88-vdW

Software : VASP 5.4.4

Downloads : 40

CA-9_BB_validation

Download Original Data Files 10.1 MB

Download Dataset Parquet Files 12.4 MB

Download Dataset XYZ Files 7.2 MB

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Description :

Binning-binning configurations from CA-9 dataset used during validation step for NNP_BB potential. CA-9 consists of configurations of carbon with cura...

Authors :

Daniel Hedman, Tom Rothe, Gustav Johansson, Fredri...

Elements :

Source Data : https://doi.org/10.24435/materialscloud:6h-yj

Source Pub. : https://doi.org/10.1016/j.cartre.2021.100027

# Configurations : 4,003

# Atoms : 233,034

# Elements : 1

Methods : DFT-PBE

Software : VASP

Downloads : 40

JARVIS_Open_Catalyst_10K

Download Original Data Files 51.0 MB

Download Dataset Parquet Files 29.4 MB

Download Dataset XYZ Files 23.4 MB

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Description :

The JARVIS_Open_Catalyst_10K dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This subset c...

Authors :

Lowik Chanussot, Abhishek Das, Siddharth Goyal, Th...

Elements :

Ag, Al, As, Au, B, Bi, C, Ca, Cd, Cl, Co, Cr, Cs, Cu, Fe...

Source Data : https://figshare.com/ndownloader/files/40566122

Source Pub. : https://doi.org/10.1021/acscatal.0c04525

Other Links :

https://jarvis.nist.gov/ https://github.com/Open-Catalyst-Project/ocp

# Configurations : 34,938

# Atoms : 2,719,837

# Elements : 56

Methods : DFT-rPBE

Software : VASP

Downloads : 40

mlearn_Li_test

Download Original Data Files 65.0 KB

Download Dataset Parquet Files 99.5 KB

Download Dataset XYZ Files 39.4 KB

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Description :

A comprehensive DFT data set was generated for six elements - Li, Mo, Ni, Cu, Si, and Ge. These elements were chosen to span a variety of chemistries ...

Authors :

Yunxing Zuo, Chi Chen, Xiangguo Li, Zhi Deng, Yimi...

Elements :

Source Data : https://github.com/materialsvirtuallab/mlearn

Source Pub. : https://doi.org/10.1021/acs.jpca.9b08723

# Configurations : 29

# Atoms : 1,320

# Elements : 1

Methods : DFT-PBE

Software : VASP

Downloads : 39

CGM-MLP_natcomm2023_Cu-C_metal_surface

Download Original Data Files 2.8 MB

Download Dataset Parquet Files 4.8 MB

Download Dataset XYZ Files 3.0 MB

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Description :

Training simulations from CGM-MLP_natcomm2023 of carbon on a Cu metal surface. This dataset was one of the datasets used in training during the proces...

Authors :

Di Zhang, Peiyun Yi, Xinmin Lai, Linfa Peng, Hao L...

Elements :

C, Cu

Source Data : https://github.com/sjtudizhang/CGM-MLP

Source Pub. : https://doi.org/10.1038/s41467-023-44525-z

# Configurations : 520

# Atoms : 122,294

# Elements : 2

Methods : DFT-PBE+D3

Software : CP2K

Downloads : 39

cG-SchNet

Download Original Data Files 17.2 MB

Download Dataset Parquet Files 13.5 MB

Download Dataset XYZ Files 5.0 MB

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Description :

Configurations from a cG-SchNet trained on a subset of the QM9dataset. Model was trained with the intention of providing molecules withspecified funct...

Authors :

Niklas W.A. Gebauer, Michael Gastegger, Stefaan S....

Elements :

C, F, H, N, O

Source Data : https://github.com/atomistic-machine-learning/cG-SchNet/

Source Pub. : https://doi.org/10.1038/s41467-022-28526-y

# Configurations : 23,632

# Atoms : 418,729

# Elements : 5

Methods : IP-cgSchNet

Software : ORCA

Downloads : 39

xxMD-DFT_validation

Download Original Data Files 10.1 MB

Download Dataset Parquet Files 24.3 MB

Download Dataset XYZ Files 12.0 MB

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Description :

Validation dataset from xxMD-DFT. The xxMD (Extended Excited-state Molecular Dynamics) dataset is a comprehensive collection of non-adiabatic trajecto...

Authors :

Zihan Pengmei, Yinan Shu, Junyu Liu

Elements :

C, H, N, O, S

Source Data : https://github.com/zpengmei/xxMD

Source Pub. : https://doi.org/10.1038/s41597-024-03019-3

Other Links :

https://doi.org/10.48550/arXiv.2308.11155

# Configurations : 21,605

# Atoms : 402,142

# Elements : 5

Methods : DFT-M06

Software : Psi4

Downloads : 39

xxMD-DFT_test

Download Original Data Files 10.1 MB

Download Dataset Parquet Files 24.3 MB

Download Dataset XYZ Files 12.0 MB

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Description :

Test dataset from xxMD-DFT. The xxMD (Extended Excited-state Molecular Dynamics) dataset is a comprehensive collection of non-adiabatic trajectories e...

Authors :

Zihan Pengmei, Yinan Shu, Junyu Liu

Elements :

C, H, N, O, S

Source Data : https://github.com/zpengmei/xxMD

Source Pub. : https://doi.org/10.1038/s41597-024-03019-3

Other Links :

https://doi.org/10.48550/arXiv.2308.11155

# Configurations : 21,661

# Atoms : 402,856

# Elements : 5

Methods : DFT-M06

Software : Psi4

Downloads : 39

JARVIS_DFT_3D_12_12_2022

Download Original Data Files 30.7 MB

Download Dataset Parquet Files 53.6 MB

Download Dataset XYZ Files 13.1 MB

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Description :

The DFT_3D_12_12_2022 dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This subset contains...

Authors :

Kamal Choudhary, Kevin F. Garrity, Andrew C. E. Re...

Elements :

Ac, Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce...

Source Data : https://doi.org/10.6084/m9.figshare.6815699

Source Pub. : https://doi.org/10.1038/s41524-020-00440-1

Other Links :

https://jarvis.nist.gov/

# Configurations : 66,617

# Atoms : 683,506

# Elements : 89

Methods : DFT-optB88-vdW, DFT-TBmBJ

Software : VASP

Downloads : 38

MD22_Ac_Ala3_NHMe

Download Original Data Files 78.4 MB

Download Dataset Parquet Files 147.0 MB

Download Dataset XYZ Files 93.1 MB

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Description :

Dataset containing MD trajectories of the 42-atom tetrapeptide Ac-Ala3-NHMe from the MD22 benchmark set. MD22 represents a collection of datasets in a...

Authors :

Stefan Chmiela, Valentin Vassilev-Galindo, Oliver ...

Elements :

C, H, N, O

Source Data : http://sgdml.org/

Source Pub. : https://doi.org/10.1126/sciadv.adf0873

# Configurations : 85,099

# Atoms : 3,574,158

# Elements : 4

Methods : DFT-PBE+MBE

Software : FHI-aims

Downloads : 38

OMat24_validation_rattled_1000

Download Original Data Files 214.4 MB

Download Dataset Parquet Files 121.4 MB

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Description :

The rattled-1000 validation split of OMat24 (Open Materials 2024). OMat24 is a large-scale open dataset of density functional theory (DFT) calculation...

Authors :

Luis Barroso-Luque, Muhammed Shuaibi, Xiang Fu, Br...

Elements :

Ac, Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce...

Source Data : https://fair-chem.github.io/inorganic_materials/datasets/omat24.html

Source Pub. : https://doi.org/10.48550/arXiv.2410.12771

Other Links :

https://doi.org/10.1002/adma.202210788 https://huggingface.co/datasets/fairchem/OMAT24

# Configurations : 117,004

# Atoms : 1,657,765

# Elements : 86

Methods : DFT-PBE+U

Software : VASP

Downloads : 38

SAIT_semiconductors_ACS_2023_SiN_out-of-domain

Download Original Data Files 3.7 MB

Download Dataset Parquet Files 6.5 MB

Download Dataset XYZ Files 3.8 MB

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Description :

Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_SiN dataset. This dataset contains SiN, Si and N configurations from the SAIT semic...

Authors :

Geonu Kim, Byunggook Na, Gunhee Kim, Hyuntae Cho, ...

Elements :

N, Si

Source Data : https://github.com/SAITPublic/MLFF-Framework

Source Pub. : https://openreview.net/forum?id=hr9Bd1A9Un

# Configurations : 1,234

# Atoms : 129,570

# Elements : 2

Methods : DFT-PBE

Software : VASP

Downloads : 38

electrode_materials_for_ca-based_rechargeable_batteries

Download Original Data Files 45.6 MB

Download Dataset Parquet Files 13.8 MB

Download Dataset XYZ Files 7.8 MB

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Description :

Dataset for "Analysis of minerals as electrode materials for Ca-based rechargeable batteries". Includes DFT structures of pyroxenes, garnet and carbon...

Authors :

M. Elena Arroyo-de Dompablo, Jose Luis Casals

Elements :

C, Ca, Cr, Mn, O, Si

Source Data : https://doi.org/10.24435/materialscloud:3n-e8

Source Pub. : http://doi.org/10.1038/s41598-019-46002-4

# Configurations : 4,726

# Atoms : 550,074

# Elements : 6

Methods : DFT-PBE

Software : VASP

Downloads : 38

Transition1x_train

Download Original Data Files 5.5 GB

Download Dataset Parquet Files 41.6 MB

Download Dataset XYZ Files 16.5 MB

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Description :

The training split of the Transition1x dataset. Transition1x is a benchmark dataset containing 9.6 million Density Functional Theory (DFT) calculation...

Authors :

Mathias Schreiner, Arghya Bhowmik, Tejs Vegge, Jon...

Elements :

C, H, N, O

Source Data : https://doi.org/10.6084/m9.figshare.19614657.v4

Source Pub. : https://doi.org/10.1038/s41597-022-01870-w

Other Links :

https://gitlab.com/matschreiner/Transition1x

# Configurations : 62,988

# Atoms : 535,993

# Elements : 4

Methods : DFT-ωB97X

Software : ORCA 5.0.2

Downloads : 38

disordered_transition_metal_oxyfluorides_EA2021

Download Original Data Files 443.0 KB

Download Dataset Parquet Files 653.9 KB

Download Dataset XYZ Files 309.9 KB

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Description :

Data from "On-the-fly assessment of diffusion barriers of disordered transition metal oxyfluorides using local descriptors". The dataset contains the ...

Authors :

Jin Hyun Chang, Peter Bjørn Jørgensen, Simon Lofta...

Elements :

F, Li, O, V

Source Data : https://doi.org/10.24435/materialscloud:9v-3q

Source Pub. : http://doi.org/10.1016/j.electacta.2021.138551

# Configurations : 233

# Atoms : 20,670

# Elements : 4

Methods : DFT-PBE+U

Software : VASP

Downloads : 37

tmQM_wB97MV

Download Original Data Files 138.4 MB

Download Dataset Parquet Files 164.8 MB

Download Dataset XYZ Files 85.5 MB

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Description :

tmQM_wB97MV contains configurations from the tmQM dataset, with several structures from tmQM that were found to be missing hydrogens filtered out, and...

Authors :

Aaron G. Garrison, Javier Heras-Domingo, John R. K...

Elements :

Ag, As, Au, B, Br, C, Cd, Cl, Co, Cr, Cu, F, Fe, H, Hf, ...

Source Data : https://github.com/ulissigroup/tmQM_wB97MV

Source Pub. : https://doi.org/10.1021/acs.jcim.3c01226

# Configurations : 86,501

# Atoms : 5,710,563

# Elements : 44

Methods : DFT-ωB97M-V

Software : Q-Chem

Downloads : 37

JARVIS-Polymer-Genome

Download Original Data Files 463.6 KB

Download Dataset Parquet Files 1.8 MB

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Description :

The JARVIS-Polymer-Genome dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contain...

Authors :

Tran Doan Huan, Arun Mannodi-Kanakkithodi, Chiho K...

Elements :

Al, C, Ca, Cd, Cl, F, H, Hf, Mg, N, O, Pb, S, Sn, Ti, Zn...

Source Data : https://ndownloader.figshare.com/files/26809907

Source Pub. : https://doi.org/10.1038/sdata.2016.12

# Configurations : 1,073

# Atoms : 34,441

# Elements : 17

Methods : DFT-rPW86, DFT-HSE06

Software : VASP

Downloads : 37

ferroelectricity_and_metallicity_in_BaTiO3_JMCC2021

Download Original Data Files 169.7 MB

Download Dataset Parquet Files 594.9 KB

Download Dataset XYZ Files 180.7 KB

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Description :

Dataset for "Interplay between ferroelectricity and metallicity in BaTiO3", exploring properties of ferroelectric barium titanate (BaTiO3), including ...

Authors :

Veronica F. Michel, Tobias Esswein, Nicola A. Spal...

Elements :

Al, Ba, K, La, Nb, O, Sc, Ti, V

Source Data : https://doi.org/10.24435/materialscloud:f4-94

Source Pub. : http://doi.org/10.1039/D1TC01868J

# Configurations : 1,062

# Atoms : 18,715

# Elements : 9

Methods : DFT-PBEsol

Software : VASP

Downloads : 37

BA10-18

Download Original Data Files 359.8 KB

Download Dataset Parquet Files 8.0 MB

Download Dataset XYZ Files 1.1 MB

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Description :

Dataset (DFT-10B) contains structures of the 10 binary alloys AgCu, AlFe, AlMg, AlNi, AlTi, CoNi, CuFe, CuNi, FeV, and NbNi. Each alloy system include...

Authors :

Chandramouli Nyshadham, Matthias Rupp, Brayden Bek...

Elements :

Ag, Al, Co, Cu, Fe, Mg, Nb, Ni, Ti, V

Source Data : https://qmml.org/datasets.html

Source Pub. : https://doi.org/10.1038/s41524-019-0189-9

# Configurations : 15,920

# Atoms : 116,380

# Elements : 10

Methods : DFT-PBE

Software : VASP

Downloads : 37

NequIP_NC_2022

Download Original Data Files 133.2 MB

Download Dataset Parquet Files 221.2 MB

Download Dataset XYZ Files 164.3 MB

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Description :

Approximately 57,000 configurations from the evaluation datasets for NequIP graph neural network model for interatomic potentials. Trajectories have b...

Authors :

Simon Batzner, Albert Musaelian, Lixin Sun, Mario ...

Elements :

C, Cu, H, Li, O, P, S

Source Data : https://doi.org/10.24435/materialscloud:s0-5n

Source Pub. : https://doi.org/10.1038/s41467-022-29939-5

# Configurations : 56,822

# Atoms : 7,629,463

# Elements : 7

Methods : DFT-PBE

Software : CP2K, VASP

Downloads : 37

CGM-MLP_natcomm2023_screening_graphite_train

Download Original Data Files 34.8 KB

Download Dataset Parquet Files 93.3 KB

Download Dataset XYZ Files 36.6 KB

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Description :

40 graphite structures with different lattice constants ranging from 2.0 to 3.2 Å, with a 0.03 Å increment. This dataset was one of the datasets used ...

Authors :

Di Zhang, Peiyun Yi, Xinmin Lai, Linfa Peng, Hao L...

Elements :

Source Data : https://github.com/sjtudizhang/CGM-MLP

Source Pub. : https://doi.org/10.1038/s41467-023-44525-z

# Configurations : 41

# Atoms : 1,968

# Elements : 1

Methods : DFT-PBE+D3

Software : CP2K

Downloads : 36

MD22_double_walled_nanotube

Download Original Data Files 39.7 MB

Download Dataset Parquet Files 66.1 MB

Download Dataset XYZ Files 43.8 MB

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Description :

Dataset containing MD trajectories of the double-walled nanotube supramolecule from the MD22 benchmark set. MD22 represents a collection of datasets i...

Authors :

Stefan Chmiela, Valentin Vassilev-Galindo, Oliver ...

Elements :

C, H

Source Data : http://sgdml.org/

Source Pub. : https://doi.org/10.1126/sciadv.adf0873

# Configurations : 5,032

# Atoms : 1,861,840

# Elements : 2

Methods : DFT-PBE+MBE

Software : FHI-aims

Downloads : 36

WS22_urocanic

Download Original Data Files 76.2 MB

Download Dataset Parquet Files 131.3 MB

Download Dataset XYZ Files 52.6 MB

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Description :

Configurations of urocanic from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geomet...

Authors :

Max Pinheiro Jr, Shuang Zhang, Pavlo O. Dral, Mari...

Elements :

C, H, N, O

Source Data : https://doi.org/10.5281/zenodo.7032333

Source Pub. : https://doi.org/10.1038/s41597-023-01998-3

# Configurations : 119,986

# Atoms : 1,919,776

# Elements : 4

Methods : DFT-PBE0

Software : Gaussian 09

Downloads : 36

GDB_9_nature_2014

Download Original Data Files 88.8 MB

Download Dataset Parquet Files 105.6 MB

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Description :

133,855 configurations of stable small organic molecules composed of CHONF. A subset of GDB-17, with calculations of energies, dipole moment, polariza...

Authors :

Raghunathan Ramakrishnan, Pavlo O. Dral, Matthias ...

Elements :

C, F, H, N, O

Source Data : https://doi.org/10.6084/m9.figshare.c.978904.v5

Source Pub. : https://doi.org/10.1038/sdata.2014.22

# Configurations : 133,877

# Atoms : 2,407,626

# Elements : 5

Methods : DFT-B3LYP

Software : Gaussian 09

Downloads : 36

NENCI-2021

Download Original Data Files 1.6 MB

Download Dataset Parquet Files 33.1 MB

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Description :

NENCI-2021 is a database of approximately 8000 benchmark Non-Equilibirum Non-Covalent Interaction (NENCI) energies performed on molecular dimers;inter...

Authors :

Zachary M. Sparrow, Brian G. Ernst, Paul T. Joo, K...

Elements :

Br, C, Cl, F, H, Li, N, Na, O, P, S

Source Data : https://pubs.aip.org/jcp/article-supplement/199609/zip/184303_1_supplements/

Source Pub. : https://doi.org/10.1063/5.0068862

# Configurations : 7,763

# Atoms : 129,402

# Elements : 11

Methods : CCSD(T), SAPT2+, MP2

Software : Psi4

Downloads : 36

MD22_stachyose

Download Original Data Files 50.0 MB

Download Dataset Parquet Files 88.6 MB

Download Dataset XYZ Files 58.0 MB

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Description :

Dataset containing MD trajectories of the tetrasaccharide stachyose from the MD22 benchmark set. MD22 represents a collection of datasets in a benchma...

Authors :

Stefan Chmiela, Valentin Vassilev-Galindo, Oliver ...

Elements :

C, H, O

Source Data : http://sgdml.org/

Source Pub. : https://doi.org/10.1126/sciadv.adf0873

# Configurations : 27,272

# Atoms : 2,372,664

# Elements : 3

Methods : DFT-PBE+MBE

Software : FHI-aims

Downloads : 36

Carbon_allotrope_multilayer_graphene_graphite_PRB2019

Download Original Data Files 7.8 MB

Download Dataset Parquet Files 32.7 MB

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Description :

The dataset consists of energies and forces for pristine and defected monolayer graphene, bilayer graphene, and graphite in various states. The confi...

Authors :

Mingjian Wen, Ellad B. Tadmor

Elements :

Source Data : https://journals.aps.org/prb/supplemental/10.1103/PhysRevB.100.195419/dataset.tar

Source Pub. : https://doi.org/10.1103/PhysRevB.100.195419

# Configurations : 14,179

# Atoms : 656,204

# Elements : 1

Methods : DFT-PBE

Software : VASP 5.x.x

Downloads : 36

JARVIS_CFID_3D_8_18_2022

Download Original Data Files 339.2 MB

Download Dataset Parquet Files 55.2 MB

Download Dataset XYZ Files 11.2 MB

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Description :

The JARVIS_CFID_3D_8_18_2022 dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This subset c...

Authors :

Kamal Choudhary, Kevin F. Garrity, Andrew C. E. Re...

Elements :

Ac, Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce...

Source Data : https://doi.org/10.6084/m9.figshare.6815699

Source Pub. : https://doi.org/10.1038/s41524-020-00440-1

Other Links :

https://jarvis.nist.gov/

# Configurations : 55,581

# Atoms : 561,509

# Elements : 89

Methods : DFT-optB88-vdW, DFT-TBmBJ

Software : VASP

Downloads : 36

Fe_nanoparticles_PRB_2023

Download Original Data Files 650.5 KB

Download Dataset Parquet Files 1.3 MB

Download Dataset XYZ Files 581.2 KB

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Description :

This iron nanoparticles database contains dimers; trimers; bcc, fcc, hexagonal close-packed (hcp), simple cubic, and diamond crystalline structures. A...

Authors :

Richard Jana, Miguel A. Caro

Elements :

Source Data : https://doi.org/10.5281/zenodo.7632315

Source Pub. : https://doi.org/10.1103/PhysRevB.107.245421

# Configurations : 198

# Atoms : 20,097

# Elements : 1

Methods : DFT-PBE

Software : VASP

Downloads : 35

mlearn_Si_train

Download Original Data Files 498.7 KB

Download Dataset Parquet Files 649.0 KB

Download Dataset XYZ Files 310.6 KB

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Description :

A comprehensive DFT data set was generated for six elements - Li, Mo, Ni, Cu, Si, and Ge. These elements were chosen to span a variety of chemistries ...

Authors :

Yunxing Zuo, Chi Chen, Xiangguo Li, Zhi Deng, Yimi...

Elements :

Source Data : https://github.com/materialsvirtuallab/mlearn/tree/master/data

Source Pub. : https://doi.org/10.1021/acs.jpca.9b08723

# Configurations : 214

# Atoms : 13,233

# Elements : 1

Methods : DFT-PBE

Software : VASP

Downloads : 35

mlearn_Li_train

Download Original Data Files 556.3 KB

Download Dataset Parquet Files 745.5 KB

Download Dataset XYZ Files 335.9 KB

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Description :

A comprehensive DFT data set was generated for six elements - Li, Mo, Ni, Cu, Si, and Ge. These elements were chosen to span a variety of chemistries ...

Authors :

Yunxing Zuo, Chi Chen, Xiangguo Li, Zhi Deng, Yimi...

Elements :

Source Data : https://github.com/materialsvirtuallab/mlearn/tree/master/data

Source Pub. : https://doi.org/10.1021/acs.jpca.9b08723

# Configurations : 241

# Atoms : 11,576

# Elements : 1

Methods : DFT-PBE

Software : VASP

Downloads : 35

OMat24_validation_rattled_500

Download Original Data Files 132.1 MB

Download Dataset Parquet Files 72.0 MB

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Description :

The rattled-500 validation split of OMat24 (Open Materials 2024). OMat24 is a large-scale open dataset of density functional theory (DFT) calculations...

Authors :

Luis Barroso-Luque, Muhammed Shuaibi, Xiang Fu, Br...

Elements :

Ac, Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl...

Source Data : https://fair-chem.github.io/inorganic_materials/datasets/omat24.html

Source Pub. : https://doi.org/10.48550/arXiv.2410.12771

Other Links :

https://doi.org/10.1002/adma.202210788 https://huggingface.co/datasets/fairchem/OMAT24

# Configurations : 68,830

# Atoms : 985,338

# Elements : 85

Methods : DFT-PBE+U

Software : VASP

Downloads : 35

aC_JCP_2023_test

Download Original Data Files 16.5 MB

Download Dataset Parquet Files 20.9 MB

Download Dataset XYZ Files 16.6 MB

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Description :

Test split from the 216-atom amorphous portion of the aC_JCP_2023 dataset. The amorphous carbon dataset was generated using ab initio calculations wit... Test split from the 216-atom amorphous portion of the aC_JCP_2023 dataset. The amorphous carbon dataset was generated using ab initio calculations with VASP software. We utilized the LDA exchange-correlation functional and the PAW potential for carbon. Melt-quench simulations were performed to create amorphous and liquid-state structures. A simple cubic lattice of 216 carbon atoms was chosen as the initial state. Simulations were conducted at densities of 1.5, 1.7, 2.0, 2.2, 2.4, 2.6, 2.8, 3.0, 3.2, 3.4, and 3.5 g/cm3 to produce a variety of structures. The NVT ensemble was employed for all melt-quench simulations, and the density was adjusted by modifying the size of the simulation cell. A time step of 1 fs was used for the simulations. For all densities, only the Γ points were sampled in the k-space. To increase structural diversity, six independent simulations were performed.In the melt-quench simulations, the temperature was raised from 300 K to 9000 K over 2 ps to melt carbon. Equilibrium molecular dynamics (MD) was conducted at 9000 K for 3 ps to create a liquid state, followed by a decrease in temperature to 5000 K over 2 ps, with the system equilibrating at that temperature for 2 ps. Finally, the temperature was lowered from 5000 K to 300 K over 2 ps to generate an amorphous structure.During the melt-quench simulation, 30 snapshots were taken from the equilibrium MD trajectory at 9000 K, 100 from the cooling process between 9000 and 5000 K, 25 from the equilibrium MD trajectory at 5000 K, and 100 from the cooling process between 5000 and 300 K. This yielded a total of 16,830 data points.Data for diamond structures containing 216 atoms at densities of 2.4, 2.6, 2.8, 3.0, 3.2, 3.4, and 3.5 g/cm3 were also prepared. Further data on the diamond structure were obtained from 80 snapshots taken from the 2 ps equilibrium MD trajectory at 300 K, resulting in 560 data points.To validate predictions for larger structures, we generated data for 512-atom systems using the same procedure as for the 216-atom systems. A single simulation was conducted for each density. The number of data points was 2,805 for amorphous and liquid states

Authors :

Emi Minamitani, Ippei Obayashi, Koji Shimizu, Sato...

Elements :

Source Data : https://doi.org/10.5281/zenodo.7905585

Source Pub. : https://doi.org/10.1063/5.0159349

# Configurations : 3,366

# Atoms : 727,056

# Elements : 1

Methods : DFT-LDA

Software : VASP

Downloads : 35

SAIT_semiconductors_ACS_2023_HfO_test

Download Original Data Files 10.0 MB

Download Dataset Parquet Files 16.3 MB

Download Dataset XYZ Files 10.1 MB

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Description :

Test configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets....

Authors :

Geonu Kim, Byunggook Na, Gunhee Kim, Hyuntae Cho, ...

Elements :

Hf, O

Source Data : https://github.com/SAITPublic/MLFF-Framework

Source Pub. : https://openreview.net/forum?id=hr9Bd1A9Un

# Configurations : 3,510

# Atoms : 336,960

# Elements : 2

Methods : DFT-PBE

Software : VASP

Downloads : 35

SAIT_semiconductors_ACS_2023_SiN_test

Download Original Data Files 4.8 MB

Download Dataset Parquet Files 8.5 MB

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Description :

Test configurations from the SAIT_semiconductors_ACS_2023_SiN dataset. This dataset contains SiN, Si and N configurations from the SAIT semiconductors...

Authors :

Geonu Kim, Byunggook Na, Gunhee Kim, Hyuntae Cho, ...

Elements :

N, Si

Source Data : https://github.com/SAITPublic/MLFF-Framework

Source Pub. : https://openreview.net/forum?id=hr9Bd1A9Un

# Configurations : 2,866

# Atoms : 165,559

# Elements : 2

Methods : DFT-PBE

Software : VASP

Downloads : 35

WBe_PRB2019

Download Original Data Files 14.6 MB

Download Dataset Parquet Files 23.4 MB

Download Dataset XYZ Files 11.4 MB

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Description :

This data set was originally used to generate a multi-component linear SNAP potential for tungsten and beryllium as published in Wood, M. A., et. al. ...

Authors :

Mitchell A. Wood, Mary Alice Cusentino, Brian D. W...

Elements :

Be, W

Source Data : https://github.com/FitSNAP/FitSNAP/tree/master/examples/WBe_PRB2019

Source Pub. : https://doi.org/10.1103/PhysRevB.99.184305

# Configurations : 25,055

# Atoms : 524,332

# Elements : 2

Methods : DFT-PBE

Software : VASP

Downloads : 35

DFT_polymorphs_PNAS_2022_PBE_TS_glycine_train

Download Original Data Files 25.7 MB

Download Dataset Parquet Files 42.8 MB

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Description :

Glycine training PBE-TS dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, and...

Authors :

Venkat Kapil, Edgar A. Engel

Elements :

C, H, N, O

Source Data : https://doi.org/10.24435/materialscloud:vp-jf

Source Pub. : https://doi.org/10.1073/pnas.2111769119

Other Links :

https://github.com/venkatkapil24/data_molecular_fluctuations

# Configurations : 29,067

# Atoms : 952,530

# Elements : 4

Methods : DFT-PBE+TS

Software : Quantum ESPRESSO v6.3

Downloads : 35

Open_Molecular_Crystals_2025_OMC25_train

Download Original Data Files 148.7 GB

Download Dataset Parquet Files 105.4 GB

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Description :

The training split of OMC25. Open Molecular Crystals 2025 (OMC25) is a molecular crystal dataset produced by Meta. The OE62 dataset was used as a sour...

Authors :

Vahe Gharakhanyan, Luis Barroso-Luque, Yi Yang, Mu...

Elements :

B, Br, C, Cl, F, H, I, N, O, P, S, Si

Source Data : https://huggingface.co/facebook/OMC25

Source Pub. : https://doi.org/10.48550/arXiv.2508.02651

# Configurations : 24,870,226

# Atoms : 3,222,851,761

# Elements : 12

Methods : DFT-PBE

Software : VASP 6.3

Downloads : 34

WS22_alanine

Download Original Data Files 63.4 MB

Download Dataset Parquet Files 116.3 MB

Download Dataset XYZ Files 43.4 MB

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Description :

Configurations of alanine from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geometr...

Authors :

Max Pinheiro Jr, Shuang Zhang, Pavlo O. Dral, Mari...

Elements :

C, H, N, O

Source Data : https://doi.org/10.5281/zenodo.7032333

Source Pub. : https://doi.org/10.1038/s41597-023-01998-3

# Configurations : 119,991

# Atoms : 1,559,883

# Elements : 4

Methods : DFT-PBE0

Software : Gaussian 09

Downloads : 34

Si_PRX_GAP

Download Original Data Files 78.6 MB

Download Dataset Parquet Files 5.9 MB

Download Dataset XYZ Files 2.4 MB

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Description :

The original DFT training data for the general-purpose silicon interatomic potential described in the associated publication. The kinds of configurati...

Authors :

Albert P. Bartók, James Kermode, Noam Bernstein, G...

Elements :

Source Data : https://doi.org/10.17863/CAM.65004

Source Pub. : https://doi.org/10.1103/PhysRevX.8.041048

# Configurations : 2,231

# Atoms : 162,365

# Elements : 1

Methods : DFT-PW91, DFT-PBE

Software : CASTEP

Downloads : 34

aleatoric_epistemic_error_AIC2023

Download Original Data Files 1.7 MB

Download Dataset Parquet Files 7.8 MB

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Description :

Dataset for H2CO, with and without added noise for testing the effects of noise on quality of fit. Configurations sets are included for clean energy v...

Authors :

Sugata Goswami, Silvan Käser, Raymond J. Bemish, M...

Elements :

C, H, O

Source Data : https://github.com/MMunibas/noise

Source Pub. : https://doi.org/10.1016/j.aichem.2023.100033

# Configurations : 28,808

# Atoms : 115,232

# Elements : 3

Methods : MP2

Software : Gaussian 09

Downloads : 34

xxMD-CASSCF_test

Download Original Data Files 27.3 MB

Download Dataset Parquet Files 68.9 MB

Download Dataset XYZ Files 24.0 MB

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Description :

Test dataset from xxMD-CASSCF. The xxMD (Extended Excited-state Molecular Dynamics) dataset is a comprehensive collection of non-adiabatic trajectorie...

Authors :

Zihan Pengmei, Yinan Shu, Junyu Liu

Elements :

C, H, N, O, S

Source Data : https://github.com/zpengmei/xxMD

Source Pub. : https://doi.org/10.1038/s41597-024-03019-3

Other Links :

https://doi.org/10.48550/arXiv.2308.11155

# Configurations : 21,700

# Atoms : 403,800

# Elements : 5

Methods : SA-CASSCF

Software : OpenMolcas 22.06

Downloads : 34

sGDML_Aspirin_ccsd_NC2018_train

Download Original Data Files 805.4 KB

Download Dataset Parquet Files 1.5 MB

Download Dataset XYZ Files 608.5 KB

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Description :

The train set of a train/test pair from the aspirin dataset from sGDML. To create the coupled cluster datasets, the data used for training the models ...

Authors :

Stefan Chmiela, Huziel E. Sauceda, Klaus-Robert Mü...

Elements :

C, H, O

Source Data : http://sgdml.org/

Source Pub. : https://doi.org/10.1038/s41467-018-06169-2

# Configurations : 996

# Atoms : 20,916

# Elements : 3

Methods : CCSD

Software : Psi4

Downloads : 33

C_NPJ2020

Download Original Data Files 7.8 MB

Download Dataset Parquet Files 11.9 MB

Download Dataset XYZ Files 6.1 MB

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Description :

The dataset consists of energies and forces for monolayer graphene, bilayer graphene, graphite, and diamond in various states, including strained stat...

Authors :

Mingjian Wen, Ellad B. Tadmor

Elements :

Source Data : https://doi.org/10.6084/m9.figshare.12649811.v1

Source Pub. : https://doi.org/10.1038/s41524-020-00390-8

# Configurations : 4,769

# Atoms : 228,396

# Elements : 1

Methods : DFT-PBE+MBD

Software : VASP

Downloads : 33

Carbon_GAP_JCP_2020

Download Original Data Files 34.8 MB

Download Dataset Parquet Files 58.0 MB

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Description :

GAP-20 describes the properties of the bulk crystalline and amorphous phases, crystal surfaces, and defect structures with an accuracy approaching tha...

Authors :

Patrick Rowe, Volker L. Deringer, Piero Gasparotto...

Elements :

Source Data : https://www.repository.cam.ac.uk/handle/1810/307452

Source Pub. : https://doi.org/10.1063/5.0005084

# Configurations : 16,906

# Atoms : 1,270,764

# Elements : 1

Methods : DFT-optB88-vdW

Software : VASP

Downloads : 33

mlearn_Mo_train

Download Original Data Files 2.6 MB

Download Dataset Parquet Files 636.2 KB

Download Dataset XYZ Files 292.3 KB

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Description :

A comprehensive DFT data set was generated for six elements - Li, Mo, Ni, Cu, Si, and Ge. These elements were chosen to span a variety of chemistries ...

Authors :

Yunxing Zuo, Chi Chen, Xiangguo Li, Zhi Deng, Yimi...

Elements :

Source Data : https://github.com/materialsvirtuallab/mlearn/tree/master/data

Source Pub. : https://doi.org/10.1021/acs.jpca.9b08723

# Configurations : 194

# Atoms : 10,087

# Elements : 1

Methods : DFT-PBE

Software : VASP

Downloads : 32

LiSiPS_SSE_PBEsol

Download Original Data Files 16.2 MB

Download Dataset Parquet Files 9.3 MB

Download Dataset XYZ Files 8.3 MB

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Description :

Approximately 2,300 configurations of Li10SiP2S12, based on crystal structures from the Materials Project database, material ID mp-696129. One of two ...

Authors :

Jianxing Huang, Linfeng Zhang, Han Wang, Jinbao Zh...

Elements :

Li, P, S, Si

Source Data : https://www.aissquare.com/datasets/detail?pageType=datasets&name=LiSiPS-SSE-PBEsol

Source Pub. : https://doi.org/10.1063/5.0041849

# Configurations : 2,356

# Atoms : 313,100

# Elements : 4

Methods : DFT-PBEsol

Software : VASP 5.4.4

Downloads : 32

HEA25_high_entropy_transition-metal_alloys

Download Original Data Files 24.2 MB

Download Dataset Parquet Files 38.1 MB

Download Dataset XYZ Files 24.8 MB

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Description :

Dataset from "Modeling high-entropy transition-metal alloys with alchemical compression". Includes 25,000 structures utilized for fitting the aforemen...

Authors :

Nataliya Lopanitsyna, Guillaume Fraux, Maximilian ...

Elements :

Ag, Au, Co, Cr, Cu, Fe, Hf, Ir, Lu, Mn, Mo, Nb, Ni, Pd, ...

Source Data : https://doi.org/10.24435/materialscloud:73-yn

Source Pub. : https://doi.org/10.1103/PhysRevMaterials.7.045802

Other Links :

http://doi.org/10.48550/arXiv.2212.13254

# Configurations : 25,625

# Atoms : 1,063,584

# Elements : 25

Methods : DFT-PBEsol

Software : VASP

Downloads : 32

sGDML_Benzene_DFT_NC2018

Download Original Data Files 21.1 MB

Download Dataset Parquet Files 39.5 MB

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Description :

The data used for training the DFT models were created running ab initio MD in the NVT ensemble using the Nosé-Hoover thermostat at 500 K during a 200...

Authors :

Stefan Chmiela, Huziel E. Sauceda, Klaus-Robert Mü...

Elements :

C, H

Source Data : http://sgdml.org/

Source Pub. : https://doi.org/10.1126/sciadv.1603015

Other Links :

https://doi.org/10.1038/s41467-018-06169-2

# Configurations : 49,862

# Atoms : 598,344

# Elements : 2

Methods : DFT-PBE+TS

Software : FHI-aims

Downloads : 32

Si_Al_Ti_Seko_PRB_2019_test

Download Original Data Files 347.7 MB

Download Dataset Parquet Files 11.1 MB

Download Dataset XYZ Files 6.3 MB

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Description :

Training sets from Si_Al_Ti_Seko_PRB_2019. This dataset is compiled of 10,000 selected structures from the ICSD, divided into training and test sets. ...

Authors :

Atsuto Seko, Atsushi Togo, Isao Tanaka

Elements :

Al, Si, Ti

Source Pub. : https://doi.org/10.1103/PhysRevB.99.214108

Other Links :

https://doi.org/10.1063/5.0129045 https://sekocha.github.io/

# Configurations : 3,989

# Atoms : 197,628

# Elements : 3

Methods : DFT-PBE

Software : VASP

Downloads : 32

mlearn_Ni_test

Download Original Data Files 103.5 KB

Download Dataset Parquet Files 149.7 KB

Download Dataset XYZ Files 64.5 KB

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Description :

A comprehensive DFT data set was generated for six elements - Li, Mo, Ni, Cu, Si, and Ge. These elements were chosen to span a variety of chemistries ...

Authors :

Yunxing Zuo, Chi Chen, Xiangguo Li, Zhi Deng, Yimi...

Elements :

Source Data : https://github.com/materialsvirtuallab/mlearn

Source Pub. : https://doi.org/10.1021/acs.jpca.9b08723

# Configurations : 31

# Atoms : 3,158

# Elements : 1

Methods : DFT-PBE

Software : VASP

Downloads : 31

Si-H-GAP_training

Download Original Data Files 6.8 MB

Download Dataset Parquet Files 3.6 MB

Download Dataset XYZ Files 1.9 MB

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Description :

A set of training configurations of hydrogenated liquid and amorphous silicon from the datasets for Si-H-GAP. Includes virial sigmas used for configur...

Authors :

Davis Unruh, Reza Vatan Meidanshahi, Stephen M. Go...

Elements :

H, Si

Source Data : https://github.com/dgunruh/Si-H-GAP

Source Pub. : https://doi.org/10.1103/PhysRevMaterials.6.065603

# Configurations : 392

# Atoms : 65,909

# Elements : 2

Methods : DFT-PBE

Software : Quantum ESPRESSO

Downloads : 31

Carbon_GAP_JCP_2020_train

Download Original Data Files 11.2 MB

Download Dataset Parquet Files 18.7 MB

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Description :

Training data generated for GAP-20. GAP-20 describes the properties of the bulk crystalline and amorphous phases, crystal surfaces, and defect structu...

Authors :

Patrick Rowe, Volker L. Deringer, Piero Gasparotto...

Elements :

Source Data : https://www.repository.cam.ac.uk/handle/1810/307452

Source Pub. : https://doi.org/10.1063/5.0005084

# Configurations : 6,088

# Atoms : 400,275

# Elements : 1

Methods : DFT-optB88-vdW

Software : VASP

Downloads : 31

COHInPt_schaaf_2023

Download Original Data Files 1.0 MB

Download Dataset Parquet Files 5.3 MB

Download Dataset XYZ Files 2.4 MB

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Description :

Training and simulation data from machine learning force field model applied to steps of the hydrogenation of carbon dioxide to methanol over an indiu...

Authors :

Lars Schaaf, Edvin Fako, Sandip De, Ansgar Schafer...

Elements :

C, H, In, O, Pt

Source Data : https://doi.org/10.5281/zenodo.8268726

Source Pub. : https://doi.org/10.1038/s41524-023-01124-2

Other Links :

https://doi.org/10.48550/arXiv.2301.09931

# Configurations : 1,994

# Atoms : 163,746

# Elements : 5

Methods : DFT-PBE

Software : Quantum ESPRESSO

Downloads : 31

SAIT_semiconductors_ACS_2023_HfO_validation

Download Original Data Files 10.0 MB

Download Dataset Parquet Files 16.3 MB

Download Dataset XYZ Files 10.1 MB

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Description :

Validation configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors dat...

Authors :

Geonu Kim, Byunggook Na, Gunhee Kim, Hyuntae Cho, ...

Elements :

Hf, O

Source Data : https://github.com/SAITPublic/MLFF-Framework

Source Pub. : https://openreview.net/forum?id=hr9Bd1A9Un

# Configurations : 3,510

# Atoms : 336,960

# Elements : 2

Methods : DFT-PBE

Software : VASP

Downloads : 31

LiSiPS_SSE_PBE

Download Original Data Files 100.1 MB

Download Dataset Parquet Files 57.1 MB

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Description :

Approximately 9,100 configurations of Li10SiP2S12, based on crystal structures from the Materials Project database, material ID mp-696129. One of two ...

Authors :

Jianxing Huang, Linfeng Zhang, Han Wang, Jinbao Zh...

Elements :

Li, P, S, Si

Source Data : https://www.aissquare.com/datasets/detail?pageType=datasets&name=LiSiPS-SSE-PBE

Source Pub. : https://doi.org/10.1063/5.0041849

# Configurations : 9,150

# Atoms : 2,100,050

# Elements : 4

Methods : DFT-PBE

Software : VASP 5.4.4

Downloads : 31

JARVIS_mlearn

Download Original Data Files 2.1 MB

Download Dataset Parquet Files 5.1 MB

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Description :

The JARVIS_mlearn dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contains config...

Authors :

Yunxing Zuo, Chi Chen, Xiangguo Li, Zhi Deng, Yimi...

Elements :

Cu, Ge, Li, Mo, Ni, Si

Source Data : https://figshare.com/ndownloader/files/40424156

Source Pub. : https://doi.org/10.1021/acs.jpca.9b08723

Other Links :

https://jarvis.nist.gov/ https://github.com/materialsvirtuallab/mlearn

# Configurations : 1,566

# Atoms : 115,742

# Elements : 6

Methods : DFT-PBE

Software : VASP 5.4.1

Downloads : 31

REANN_CO2_Ni100

Download Original Data Files 10.0 MB

Download Dataset Parquet Files 14.0 MB

Download Dataset XYZ Files 7.9 MB

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Description :

Approximately 9,850 configurations of CO2 with a movable Ni(100) surface.

Authors :

Yaolong Zhang, Junfan Xia, Bin Jiang

Elements :

C, Ni, O

Source Data : https://github.com/zhangylch/REANN

Source Pub. : https://doi.org/10.1021/acs.jpclett.9b00085

# Configurations : 9,845

# Atoms : 383,955

# Elements : 3

Methods : DFT-PBE

Software : VASP

Downloads : 31

JARVIS_QMOF

Download Original Data Files 58.2 MB

Download Dataset Parquet Files 47.8 MB

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Description :

The JARVIS_QMOF dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contains configur...

Authors :

Andrew S. Rosen, Shaelyn M. Iyer, Debmalya Ray, Zh...

Elements :

Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl, Co...

Source Data : https://figshare.com/ndownloader/files/30972640

Source Pub. : https://doi.org/10.1016/j.matt.2021.02.015

Other Links :

https://jarvis.nist.gov/

# Configurations : 20,425

# Atoms : 2,321,633

# Elements : 79

Methods : DFT-PBE+D3(BJ)

Software : VASP 5.4.4

Downloads : 31

sGDML_Malonaldehyde_ccsdt_NC2018_test

Download Original Data Files 197.9 KB

Download Dataset Parquet Files 398.1 KB

Download Dataset XYZ Files 145.1 KB

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Description :

The test set of a train/test pair from the malonaldehyde dataset from sGDML. To create the coupled cluster datasets, the data used for training the mo...

Authors :

Stefan Chmiela, Huziel E. Sauceda, Klaus-Robert Mü...

Elements :

C, H, O

Source Data : http://sgdml.org/

Source Pub. : https://doi.org/10.1038/s41467-018-06169-2

# Configurations : 500

# Atoms : 4,500

# Elements : 3

Methods : CCSD(T)

Software : Psi4

Downloads : 30

sGDML_Toluene_ccsdt_NC2018_train

Download Original Data Files 638.0 KB

Download Dataset Parquet Files 1.1 MB

Download Dataset XYZ Files 443.5 KB

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Description :

The train set of a train/test pair from the toluene dataset from sGDML. To create the coupled cluster datasets, the data used for training the models ...

Authors :

Stefan Chmiela, Huziel E. Sauceda, Klaus-Robert Mü...

Elements :

C, H

Source Data : http://sgdml.org/

Source Pub. : https://doi.org/10.1038/s41467-018-06169-2

# Configurations : 997

# Atoms : 14,955

# Elements : 2

Methods : CCSD(T)

Software : Psi4

Downloads : 30

flexible_molecules_JCP2021

Download Original Data Files 106.3 MB

Download Dataset Parquet Files 70.8 MB

Download Dataset XYZ Files 37.6 MB

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Description :

Configurations of azobenzene featuring a cis to trans thermal inversion through three channels: inversion, rotation, and rotation assisted by inversio...

Authors :

Valentin Vassilev-Galindo, Gregory Fonseca, Igor P...

Elements :

C, H, N, O

Source Data : https://doi.org/10.1063/5.0038516

Source Pub. : https://doi.org/10.1063/5.0038516

# Configurations : 69,174

# Atoms : 1,520,162

# Elements : 4

Methods : DFT-PBE

Software : FHI-aims

Downloads : 30

GST_GAP_22_refitted

Download Original Data Files 8.6 MB

Download Dataset Parquet Files 12.1 MB

Download Dataset XYZ Files 8.7 MB

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Description :

The training dataset for GST_GAP_22, recalculated using the PBE functional. GST-GAP-22 contains configurations of phase-change materials on the quasi-...

Authors :

Yuxing Zhou, Wei Zhang, Evan Ma, Volker L. Deringe...

Elements :

Ge, Sb, Te

Source Data : https://doi.org/10.5281/zenodo.8208202

Source Pub. : https://doi.org/10.1038/s41928-023-01030-x

# Configurations : 2,690

# Atoms : 341,004

# Elements : 3

Methods : DFT-PBE

Software : CASTEP

Downloads : 30

water_ice_JCP_2020

Download Original Data Files 50.8 MB

Download Dataset Parquet Files 59.7 MB

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Description :

Starting from a single reference ab initio simulation, we use active learning to expand into new state points and to describe the quantum nature of th...

Authors :

Christoph Schran, Kyrstof Brezina, Ondrej Marsalek

Elements :

H, O

Source Data : https://doi.org/10.5281/zenodo.4004590

Source Pub. : https://doi.org/10.1063/5.0016004

# Configurations : 8,814

# Atoms : 2,304,144

# Elements : 2

Methods : DFT-revPBE0+D3

Software : CP2K

Downloads : 30

ANI-Al_NC2021-train

Download Original Data Files 38.7 MB

Download Dataset Parquet Files 18.2 MB

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Description :

Approximately 2800 configurations from a train dataset–one of a pair of train/test datasets of aluminum in crystal and melt phases, used for training ...

Authors :

Justin S. Smith, Benjamin Nebgen, Nithin Mathew, J...

Elements :

Source Data : https://github.com/atomistic-ml/ani-al

Source Pub. : https://doi.org/10.1038/s41467-021-21376-0

# Configurations : 2,779

# Atoms : 363,129

# Elements : 1

Methods : DFT-PBE

Software : Quantum ESPRESSO

Downloads : 30

NMD-18

Download Original Data Files 5.2 MB

Download Dataset Parquet Files 5.3 MB

Download Dataset XYZ Files 2.6 MB

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Description :

3,000 Al-Ga-In sesquioxides with energies and band gaps. Relaxed and Vegard's Law geometries with formation energy and band gaps at DFT-PBE level of t...

Authors :

Christopher Sutton, Luca M. Ghiringhelli, Takenori...

Elements :

Al, Ga, In, O

Source Data : https://qmml.org/datasets.html

Source Pub. : https://doi.org/10.1038/s41524-019-0239-3

# Configurations : 3,000

# Atoms : 185,070

# Elements : 4

Methods : DFT-PBE

Software : FHI-aims

Downloads : 30

SAIT_semiconductors_ACS_2023_HfO_train

Download Original Data Files 78.7 MB

Download Dataset Parquet Files 125.9 MB

Download Dataset XYZ Files 80.6 MB

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Description :

Training configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datas...

Authors :

Geonu Kim, Byunggook Na, Gunhee Kim, Hyuntae Cho, ...

Elements :

Hf, O

Source Data : https://github.com/SAITPublic/MLFF-Framework

Source Pub. : https://openreview.net/forum?id=hr9Bd1A9Un

# Configurations : 27,958

# Atoms : 2,683,968

# Elements : 2

Methods : DFT-PBE

Software : VASP

Downloads : 30

23-Single-Element-DNPs_RSCDD_2023-Pt

Download Original Data Files 36.0 MB

Download Dataset Parquet Files 2.9 MB

Download Dataset XYZ Files 1.9 MB

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Description :

Configurations of Pt from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purp...

Authors :

Christopher M. Andolina, Wissam A. Saidi

Elements :

Source Data : https://github.com/saidigroup/23-Single-Element-DNPs

Source Pub. : https://doi.org/10.1039/D3DD00046J

# Configurations : 2,605

# Atoms : 62,053

# Elements : 1

Methods : DFT-PBE

Software : VASP

Downloads : 30

HDNNP_H2O

Download Original Data Files 76.2 MB

Download Dataset Parquet Files 121.2 MB

Download Dataset XYZ Files 50.6 MB

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Description :

Approximately 28,000 configurations split into 4 datasets, each using a different functional, used in the training of a high-dimensional neural networ...

Authors :

Tobias Morawietz, Jörg Behler

Elements :

H, O

Source Data : https://doi.org/10.5281/zenodo.2634097

Source Pub. : https://doi.org/10.1073/pnas.1602375113

Other Links :

https://doi.org/10.1103/PhysRevLett.98.146401

# Configurations : 14,537

# Atoms : 1,523,796

# Elements : 2

Methods : DFT-RPBE+D3, DFT-BLYP, DFT-rPBE, DFT-BLYP+D3

Software : FHI-aims

Downloads : 30

SIMPLE_NN_SiO2

Download Original Data Files 12.1 MB

Download Dataset Parquet Files 18.7 MB

Download Dataset XYZ Files 13.2 MB

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Description :

10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobal...

Authors :

Kyuhyun Lee, Dongsun Yoo, Wonseok Jeong, Seungwu H...

Elements :

O, Si

Source Data : https://doi.org/10.17632/pjv2yr7pvr.1

Source Pub. : https://doi.org/10.1016/j.cpc.2019.04.014

# Configurations : 9,997

# Atoms : 599,820

# Elements : 2

Methods : DFT-PBE

Software : VASP

Downloads : 30

TiMoS_alloys_CMS2021

Download Original Data Files 734.6 KB

Download Dataset Parquet Files 202.5 KB

Download Dataset XYZ Files 74.4 KB

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Description :

Training set (DFT output) for CE models and MC simulation output for the manuscript 'Phase behaviour of (Ti:Mo)S2binary alloys arising from electron-l...

Authors :

Andrea Silva, Tomas Polcar, Denis Kramer

Elements :

Mo, S, Ti

Source Data : https://eprints.soton.ac.uk/443461/

Source Pub. : https://doi.org/10.1016/j.commatsci.2020.110044

# Configurations : 259

# Atoms : 3,996

# Elements : 3

Methods : DFT-SCAN+rVV10

Software : VASP 5.4.3

Downloads : 29

DAS_MLIP_CoSb_MgSb

Download Original Data Files 9.2 MB

Download Dataset Parquet Files 11.8 MB

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Description :

Approximately 850 configurations of CoSb3 and Mg3Sb2 generated using a dual adaptive sampling (DAS) method for use with machine learning of interatomi...

Authors :

Hongliang Yang, Yifan Zhu, Erting Dong, Yabei Wu, ...

Elements :

Mg, Sb

Source Data : https://doi.org/10.1103/PhysRevB.104.094310

Source Pub. : https://doi.org/10.1103/PhysRevB.104.094310

# Configurations : 846

# Atoms : 247,744

# Elements : 2

Methods : DFT-PBE

Software : VASP

Downloads : 29

ANI-2x-wB97X-631Gd

Download Original Data Files 143.9 MB

Download Dataset Parquet Files 12.9 GB

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Description :

ANI-2x-wB97X-631Gd is a portion of the ANI-2x dataset, which includes DFT-calculated energies for structures from 2 to 63 atoms in size containing H, ...

Authors :

Kate Huddleston, Roman Zubatyuk, Justin Smith, Adr...

Elements :

C, Cl, F, H, N, O, S

Source Data : https://doi.org/10.5281/zenodo.10108942

Source Pub. : https://doi.org/10.1021/acs.jctc.0c00121

# Configurations : 9,650,934

# Atoms : 146,725,202

# Elements : 7

Methods : DFT-ωB97X

Software : Gaussian 09

Downloads : 29

Si_JCP_2017

Download Original Data Files 11.9 MB

Download Dataset Parquet Files 3.5 MB

Download Dataset XYZ Files 1.8 MB

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Description :

A dataset of 64-atom silicon configurations in four phases: cubic-diamond, (beta)-tin, R8, and liquid. MD simulations are run at 300, 600 and 900 K fo...

Authors :

Ekin D. Cubuk, Brad D. Malone, Berk Onat, Amos Wat...

Elements :

Source Data : https://doi.org/10.1063/1.4990503

Source Pub. : https://doi.org/10.1063/1.4990503

# Configurations : 1,110

# Atoms : 71,040

# Elements : 1

Methods : DFT-PBE

Software : VASP

Downloads : 29

23-Single-Element-DNPs_RSCDD_2023-I

Download Original Data Files 18.6 MB

Download Dataset Parquet Files 4.7 MB

Download Dataset XYZ Files 3.0 MB

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Description :

Configurations of I from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpo...

Authors :

Christopher M. Andolina, Wissam A. Saidi

Elements :

Source Data : https://github.com/saidigroup/23-Single-Element-DNPs

Source Pub. : https://doi.org/10.1039/D3DD00046J

# Configurations : 4,436

# Atoms : 113,623

# Elements : 1

Methods : DFT-PBE

Software : VASP

Downloads : 29

HO_LiMoNiTi_NPJCM_2020_LiMoNiTi_validation

Download Original Data Files 2.7 MB

Download Dataset Parquet Files 5.5 MB

Download Dataset XYZ Files 3.1 MB

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Description :

Validation configurations of Li8Mo2Ni7Ti7O32 from HO_LiMoNiTi_NPJCM_2020 used in the training of an ANN, whereby total energy is extrapolated by a Tay...

Authors :

April M. Cooper, Johannes Kästner, Alexander Urban...

Elements :

Li, Mo, Ni, O, Ti

Source Data : https://doi.org/10.24435/materialscloud:2020.0037/v1

Source Pub. : https://doi.org/10.1038/s41524-020-0323-8

# Configurations : 1,792

# Atoms : 100,352

# Elements : 5

Methods : DFT-SCAN

Software : VASP

Downloads : 29

QM7b_AlphaML

Download Original Data Files 183.5 MB

Download Dataset Parquet Files 19.9 MB

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Description :

Energy, computed with LR-CCSD, hybrid DFT (B3LYP & SCAN0) for 7211 molecules in QM7b and 52 molecules in AlphaML showcase database.

Authors :

Yang Yang, Ka Un Lao, David M. Wilkins, Andrea Gri...

Elements :

C, Cl, H, N, O, S

Source Data : https://doi.org/10.24435/materialscloud:2019.0002/v3

Source Pub. : https://doi.org/10.1038/s41597-019-0157-8

Other Links :

http://doi.org/10.1073/pnas.1816132116

# Configurations : 7,255

# Atoms : 112,218

# Elements : 6

Methods : CCSD, DFT-B3LYP

Software : Psi4

Downloads : 29

In2Se3_2D_DPGEN

Download Original Data Files 30.3 MB

Download Dataset Parquet Files 10.2 MB

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Description :

Approximately 11,500 configurations of In2Se3, including monolayer (20-atom slab) and bulk (30-atom supercell) models.

Authors :

Jing Wu, Liyi Bai, Jiawei Huang, Liyang Ma, Jian L...

Elements :

In, Se

Source Data : https://www.aissquare.com/datasets/detail?pageType=datasets&name=In2Se3-2D-dpgen

Source Pub. : https://doi.org/10.1103/PhysRevB.104.174107

# Configurations : 11,516

# Atoms : 248,370

# Elements : 2

Methods : DFT-PBE

Software : VASP

Downloads : 29

MD22_AT_AT

Download Original Data Files 25.9 MB

Download Dataset Parquet Files 47.7 MB

Download Dataset XYZ Files 30.1 MB

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Description :

Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC}

Authors :

Stefan Chmiela, Valentin Vassilev-Galindo, Oliver ...

Elements :

C, H, N, O

Source Data : http://sgdml.org/

Source Pub. : https://doi.org/10.1126/sciadv.adf0873

# Configurations : 19,999

# Atoms : 1,199,940

# Elements : 4

Methods : DFT-PBE+MBE

Software : FHI-aims

Downloads : 29

CA-9_BB_training

Download Original Data Files 46.1 MB

Download Dataset Parquet Files 54.8 MB

Download Dataset XYZ Files 32.8 MB

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Description :

Binning-binning configurations from CA-9 dataset used for training NNP_BB potential. CA-9 consists of configurations of carbon with curated subsets ch...

Authors :

Daniel Hedman, Tom Rothe, Gustav Johansson, Fredri...

Elements :

Source Data : https://doi.org/10.24435/materialscloud:6h-yj

Source Pub. : https://doi.org/10.1016/j.cartre.2021.100027

# Configurations : 20,006

# Atoms : 1,053,753

# Elements : 1

Methods : DFT-PBE

Software : VASP

Downloads : 29

mlearn_Si_test

Download Original Data Files 60.9 KB

Download Dataset Parquet Files 89.8 KB

Download Dataset XYZ Files 37.4 KB

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Description :

A comprehensive DFT data set was generated for six elements - Li, Mo, Ni, Cu, Si, and Ge. These elements were chosen to span a variety of chemistries ...

Authors :

Yunxing Zuo, Chi Chen, Xiangguo Li, Zhi Deng, Yimi...

Elements :

Source Data : https://github.com/materialsvirtuallab/mlearn

Source Pub. : https://doi.org/10.1021/acs.jpca.9b08723

# Configurations : 25

# Atoms : 1,525

# Elements : 1

Methods : DFT-PBE

Software : VASP

Downloads : 28

linear_magnetic_coefficient_in_Cr2O3_JPCM2024

Download Original Data Files 107.4 MB

Download Dataset Parquet Files 111.2 KB

Download Dataset XYZ Files 31.4 KB

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Description :

We establish the sign of the linear magnetoelectric (ME) coefficient, α, in chromia, Cr₂O₃. Cr₂O₃ is the prototypical linear ME material, in which an ... We establish the sign of the linear magnetoelectric (ME) coefficient, α, in chromia, Cr₂O₃. Cr₂O₃ is the prototypical linear ME material, in which an electric (magnetic) field induces a linearly proportional magnetization (polarization), and a single magnetic domain can be selected by annealing in combined magnetic (H) and electric (E) fields. Opposite antiferromagnetic domains have opposite ME responses, and which antiferromagnetic domain corresponds to which sign of response has previously been unclear. We use density functional theory (DFT) to calculate the magnetic response of a single antiferromagnetic domain of Cr₂O₃ to an applied in-plane electric field at 0 K. We find that the domain with nearest neighbor magnetic moments oriented away from (towards) each other has a negative (positive) in-plane ME coefficient, α⊥, at 0 K. We show that this sign is consistent with all other DFT calculations in the literature that specified the domain orientation, independent of the choice of DFT code or functional, the method used to apply the field, and whether the direct (magnetic field) or inverse (electric field) ME response was calculated. Next, we reanalyze our previously published spherical neutron polarimetry data to determine the antiferromagnetic domain produced by annealing in combined E and H fields oriented along the crystallographic symmetry axis at room temperature. We find that the antiferromagnetic domain with nearest-neighbor magnetic moments oriented away from (towards) each other is produced by annealing in (anti-)parallel E and H fields, corresponding to a positive (negative) axial ME coefficient, α∥, at room temperature. Since α⊥ at 0 K and α∥ at room temperature are known to be of opposite sign, our computational and experimental results are consistent. This dataset contains the input data to reproduce the calculation of the magnetoelectric effect as plotted in Fig. 3 of the manuscript, for Elk, Vasp, and Quantum Espresso.

Authors :

Eric Bousquet, Eddy Lelièvre-Berna, Navid Qureshi,...

Elements :

Cr, O

Source Data : https://doi.org/10.24435/materialscloud:ek-fp

Source Pub. : http://doi.org/10.1088/1361-648X/ad1a59

# Configurations : 165

# Atoms : 1,650

# Elements : 2

Methods : DFT-LDA

Software : VASP

Downloads : 28

DFT_polymorphs_PNAS_2022_PBE0_MBD_succinic_acid_validation

Download Original Data Files 139.6 KB

Download Dataset Parquet Files 345.2 KB

Download Dataset XYZ Files 145.1 KB

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Description :

Succinic acid validation PBE0-MBD dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic...

Authors :

Venkat Kapil, Edgar A. Engel

Elements :

C, H, O

Source Data : https://doi.org/10.24435/materialscloud:vp-jf

Source Pub. : https://doi.org/10.1073/pnas.2111769119

Other Links :

https://github.com/venkatkapil24/data_molecular_fluctuations

# Configurations : 200

# Atoms : 5,600

# Elements : 3

Methods : DFT-PBE+TS

Software : Quantum ESPRESSO v6.3

Downloads : 28

JARVIS_AGRA_CHO

Download Original Data Files 186.6 KB

Download Dataset Parquet Files 310.4 KB

Download Dataset XYZ Files 99.3 KB

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Description :

The JARVIS_AGRA_CHO dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This dataset contains ...

Authors :

Zhi Wen Chen, Zachary Gariepy, Lixin Chen, Xue Yao...

Elements :

C, Co, Cu, Fe, H, Mo, Ni, O

Source Data : https://figshare.com/ndownloader/files/41923284

Source Pub. : https://doi.org/10.1021/acscatal.2c03675

Other Links :

https://github.com/Feugmo-Group/AGRA https://jarvis.nist.gov/ https://doi.org/10.1063/5.0140487

# Configurations : 216

# Atoms : 14,472

# Elements : 8

Methods : DFT-PBE+D3

Software : VASP

Downloads : 28

discrepencies_and_error_metrics_NPJ_2023_interstitial_enhanced_training_set

Download Original Data Files 254.4 KB

Download Dataset Parquet Files 704.3 KB

Download Dataset XYZ Files 326.6 KB

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Description :

Structures from discrepencies_and_error_metrics_NPJ_2023 training set, enhanced by inclusion of interstitials. The full discrepencies_and_error_metric...

Authors :

Yunsheng Liu, Xingfeng He, Yifei Mo

Elements :

Source Data : https://github.com/mogroupumd/Silicon_MLIP_datasets

Source Pub. : https://doi.org/10.1038/s41524-023-01123-3

# Configurations : 218

# Atoms : 13,629

# Elements : 1

Methods : DFT-PBE

Software : VASP 5.4.4

Downloads : 28

NiCoCr_NC2020

Download Original Data Files 1.1 GB

Download Dataset Parquet Files 882.1 KB

Download Dataset XYZ Files 465.1 KB

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Description :

The face-centered cubic medium-entropy alloy NiCoCr has received considerable attention for its good mechanical properties, uncertain stacking fault e...

Authors :

Binglun Yin, William Curtin

Elements :

Co, Cr, Ni

Source Data : https://doi.org/10.24435/materialscloud:s4-g3

Source Pub. : https://doi.org/10.1038/s41467-020-16083-1

# Configurations : 428

# Atoms : 40,624

# Elements : 3

Methods : DFT-PBE

Software : VASP

Downloads : 28

sGDML_Ethanol_ccsdt_NC2018_test

Download Original Data Files 384.1 KB

Download Dataset Parquet Files 786.7 KB

Download Dataset XYZ Files 279.2 KB

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Description :

The test set of a train/test pair from the ethanol dataset from sGDML. To create the coupled cluster datasets, the data used for training the models w...

Authors :

Stefan Chmiela, Huziel E. Sauceda, Klaus-Robert Mü...

Elements :

C, H, O

Source Data : http://sgdml.org/

Source Pub. : https://doi.org/10.1038/s41467-018-06169-2

# Configurations : 1,000

# Atoms : 9,000

# Elements : 3

Methods : CCSD(T)

Software : Psi4

Downloads : 28

UNEP_v1_2023_test

Download Original Data Files 8.6 MB

Download Dataset Parquet Files 14.9 MB

Download Dataset XYZ Files 8.9 MB

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Description :

The test set for UNEP-v1 (version 1 of Unified NeuroEvolution Potential), a model implemented in GPUMD.

Authors :

Keke Song, Rui Zhao, Jiahui Liu, Yanzhou Wang, Eri...

Elements :

Ag, Al, Au, Cr, Cu, Mg, Mo, Ni, Pb, Pd, Pt, Ta, Ti, V, W...

Source Data : https://zenodo.org/doi/10.5281/zenodo.10081676

Source Pub. : https://doi.org/10.1038/s41467-024-54554-x

Other Links :

https://doi.org/10.48550/arXiv.2311.04732

# Configurations : 4,411

# Atoms : 318,910

# Elements : 16

Methods : DFT-PBE

Software : VASP

Downloads : 28

3BPA_test_dih_beta150

Download Original Data Files 1.1 MB

Download Dataset Parquet Files 3.6 MB

Download Dataset XYZ Files 1.2 MB

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Description :

Test configurations with fixed value for dihedral beta in alpha-gamma plane of 150 degreesfrom 3BPA dataset. Used to showcase the performance of line...

Authors :

Dávid Péter Kovács, Cas van der Oord, Jiri Kucera,...

Elements :

C, H, N, O

Source Data : https://doi.org/10.1021/acs.jctc.1c00647

Source Pub. : https://doi.org/10.1021/acs.jctc.1c00647

# Configurations : 2,350

# Atoms : 63,450

# Elements : 4

Methods : DFT-ωB97X

Software : ORCA

Downloads : 28

TdS-PdV_Atari5200

Download Original Data Files 195.5 MB

Download Dataset Parquet Files 62.0 MB

Download Dataset XYZ Files 59.9 MB

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Description :

Approximately 45,000 configurations of metal oxides of Mg, Ag, Pt, Cu and Zn, with initial training structures taken from the Materials Project databa...

Authors :

Pandu Wisesa, Christopher M. Andolina, Wissam A. S...

Elements :

Ag, Cu, Mg, O, Pt, Zn

Source Data : https://doi.org/10.5281/zenodo.7278341

Source Pub. : https://doi.org/10.1021/acs.jpclett.2c03445

Other Links :

https://doi.org/10.1021/acs.jpclett.2c03445

# Configurations : 44,010

# Atoms : 1,975,080

# Elements : 6

Methods : DFT-PBE

Software : VASP

Downloads : 28

OMat24_validation_rattled_300

Download Original Data Files 119.3 MB

Download Dataset Parquet Files 64.9 MB

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Description :

The rattled-300 validation split of OMat24 (Open Materials 2024). OMat24 is a large-scale open dataset of density functional theory (DFT) calculations...

Authors :

Luis Barroso-Luque, Muhammed Shuaibi, Xiang Fu, Br...

Elements :

Ac, Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl...

Source Data : https://fair-chem.github.io/inorganic_materials/datasets/omat24.html

Source Pub. : https://doi.org/10.48550/arXiv.2410.12771

Other Links :

https://doi.org/10.1002/adma.202210788 https://huggingface.co/datasets/fairchem/OMAT24

# Configurations : 62,451

# Atoms : 883,431

# Elements : 84

Methods : DFT-PBE+U

Software : VASP

Downloads : 28

mlearn_Cu_test

Download Original Data Files 100.8 KB

Download Dataset Parquet Files 142.4 KB

Download Dataset XYZ Files 61.7 KB

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Description :

A comprehensive DFT data set was generated for six elements - Li, Mo, Ni, Cu, Si, and Ge. These elements were chosen to span a variety of chemistries ...

Authors :

Yunxing Zuo, Chi Chen, Xiangguo Li, Zhi Deng, Yimi...

Elements :

Source Data : https://github.com/materialsvirtuallab/mlearn

Source Pub. : https://doi.org/10.1021/acs.jpca.9b08723

# Configurations : 31

# Atoms : 3,178

# Elements : 1

Methods : DFT-PBE

Software : VASP

Downloads : 27

NEP_qHPF_test

Download Original Data Files 117.8 KB

Download Dataset Parquet Files 221.6 KB

Download Dataset XYZ Files 100.1 KB

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Description :

The test set of a train and test set pair.The combined datasets comprise approximately 275 configurations of monolayer quasi-hexagonal-phase fullerene...

Authors :

Penghua Ying

Elements :

Source Data : https://doi.org/10.5281/zenodo.7018572

Source Pub. : https://doi.org/10.1016/j.eml.2022.101929

# Configurations : 39

# Atoms : 4,680

# Elements : 1

Methods : DFT-PBE

Software : VASP

Downloads : 27

DFT_polymorphs_PNAS_2022_PBE0_MBD_glycine_validation

Download Original Data Files 175.2 KB

Download Dataset Parquet Files 417.8 KB

Download Dataset XYZ Files 180.8 KB

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Description :

Glycine validation PBE0-MBD dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid,...

Authors :

Venkat Kapil, Edgar A. Engel

Elements :

C, H, N, O

Source Data : https://doi.org/10.24435/materialscloud:vp-jf

Source Pub. : https://doi.org/10.1073/pnas.2111769119

Other Links :

https://github.com/venkatkapil24/data_molecular_fluctuations

# Configurations : 200

# Atoms : 7,120

# Elements : 4

Methods : DFT-PBE+TS

Software : Quantum ESPRESSO v6.3

Downloads : 27

mlearn_Ge_train

Download Original Data Files 513.4 KB

Download Dataset Parquet Files 694.2 KB

Download Dataset XYZ Files 333.0 KB

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Description :

A comprehensive DFT data set was generated for six elements - Li, Mo, Ni, Cu, Si, and Ge. These elements were chosen to span a variety of chemistries ...

Authors :

Yunxing Zuo, Chi Chen, Xiangguo Li, Zhi Deng, Yimi...

Elements :

Source Data : https://github.com/materialsvirtuallab/mlearn/tree/master/data

Source Pub. : https://doi.org/10.1021/acs.jpca.9b08723

# Configurations : 228

# Atoms : 14,072

# Elements : 1

Methods : DFT-PBE

Software : VASP

Downloads : 27

WS22_thymine

Download Original Data Files 71.9 MB

Download Dataset Parquet Files 125.9 MB

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Description :

Configurations of o-hbdi from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geometri...

Authors :

Max Pinheiro Jr, Shuang Zhang, Pavlo O. Dral, Mari...

Elements :

C, H, N, O

Source Data : https://doi.org/10.5281/zenodo.7032333

Source Pub. : https://doi.org/10.1038/s41597-023-01998-3

# Configurations : 119,988

# Atoms : 1,799,820

# Elements : 4

Methods : DFT-PBE0

Software : Gaussian 09

Downloads : 27

OMat24_train_aimd_from_PBE_3000_npt

Download Original Data Files 24.8 GB

Download Dataset Parquet Files 20.7 GB

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Description :

The aimd-from-PBE-3000-npt training split of OMat24 (Open Materials 2024). OMat24 is a large-scale open dataset of density functional theory (DFT) cal...

Authors :

Luis Barroso-Luque, Muhammed Shuaibi, Xiang Fu, Br...

Elements :

Ac, Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce...

Source Data : https://fair-chem.github.io/inorganic_materials/datasets/omat24.html

Source Pub. : https://doi.org/10.48550/arXiv.2410.12771

Other Links :

https://doi.org/10.1002/adma.202210788 https://huggingface.co/datasets/fairchem/OMAT24

# Configurations : 6,076,290

# Atoms : 411,540,573

# Elements : 89

Methods : DFT-PBE+U

Software : VASP

Downloads : 27

datasets_for_magnetic_MTP_NatSR2024_training

Download Original Data Files 489.8 KB

Download Dataset Parquet Files 1.2 MB

Download Dataset XYZ Files 512.6 KB

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Description :

This dataset comprises a training dataset for magnetic multi-component machine-learning potentials for Fe-Al systems, including different concentratio...

Authors :

Alexey S. Kotykhov, Konstantin Gubaev, Max Hodapp,...

Elements :

Al, Fe

Source Data : https://gitlab.com/ivannovikov/datasets_for_magnetic_MTP

Source Pub. : https://doi.org/10.1038/s41598-023-46951-x

# Configurations : 434

# Atoms : 6,944

# Elements : 2

Methods : DFT-PBE

Software : ABINIT

Downloads : 27

3BPA_test_1200K

Download Original Data Files 1.7 MB

Download Dataset Parquet Files 3.9 MB

Download Dataset XYZ Files 1.7 MB

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Description :

Test configurations with MD simulations performed at 1200K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force ...

Authors :

Dávid Péter Kovács, Cas van der Oord, Jiri Kucera,...

Elements :

C, H, N, O

Source Data : https://doi.org/10.1021/acs.jctc.1c00647

Source Pub. : https://doi.org/10.1021/acs.jctc.1c00647

# Configurations : 2,139

# Atoms : 57,753

# Elements : 4

Methods : DFT-ωB97X

Software : ORCA

Downloads : 27

DFT_polymorphs_PNAS_2022_PBE0_MBD_glycine_train

Download Original Data Files 2.9 MB

Download Dataset Parquet Files 5.6 MB

Download Dataset XYZ Files 3.0 MB

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Description :

Glycine training PBE0-MBD dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, a...

Authors :

Venkat Kapil, Edgar A. Engel

Elements :

C, H, N, O

Source Data : https://doi.org/10.24435/materialscloud:vp-jf

Source Pub. : https://doi.org/10.1073/pnas.2111769119

Other Links :

https://github.com/venkatkapil24/data_molecular_fluctuations

# Configurations : 3,582

# Atoms : 109,570

# Elements : 4

Methods : DFT-PBE+TS

Software : Quantum ESPRESSO v6.3

Downloads : 27

QM-22

Download Original Data Files 60.9 MB

Download Dataset Parquet Files 3.8 MB

Download Dataset XYZ Files 1.3 MB

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Description :

Includes CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader co...

Authors :

Joel M. Bowman, Chen Qu, Riccardo Conte, Apurba Na...

Elements :

C, H, O

Source Data : https://github.com/jmbowma/QM-22

Source Pub. : https://doi.org/10.1063/5.0089200

# Configurations : 6,762

# Atoms : 101,430

# Elements : 3

Methods : DFT-B3LYP

Software : MOLPRO

Downloads : 27

water_ice_PNAS_2021

Download Original Data Files 13.3 MB

Download Dataset Parquet Files 47.9 MB

Download Dataset XYZ Files 14.9 MB

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Description :

Dataset generated using a committee-based active learning strategy to build a training dataset for modeling complex aqueous systems.

Authors :

Christoph Schran, Fabian L. Thiemann, Patrick Rowe...

Elements :

B, C, F, H, Mo, N, O, S, Ti

Source Data : https://doi.org/10.5281/zenodo.5235246

Source Pub. : https://doi.org/10.1073/pnas.2110077118

Other Links :

https://github.com/water-ice-group/simple-MLP

# Configurations : 1,786

# Atoms : 681,912

# Elements : 9

Methods : DFT-optB88-vdW, DFT-PBE+D3, DFT-revPBE0+D3, DFT-BLYP+D3

Software : CP2K

Downloads : 27

23-Single-Element-DNPs_RSCDD_2023-Ni

Download Original Data Files 46.9 MB

Download Dataset Parquet Files 3.6 MB

Download Dataset XYZ Files 2.3 MB

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Description :

Configurations of Ni from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purp...

Authors :

Christopher M. Andolina, Wissam A. Saidi

Elements :

Source Data : https://github.com/saidigroup/23-Single-Element-DNPs

Source Pub. : https://doi.org/10.1039/D3DD00046J

# Configurations : 3,778

# Atoms : 74,782

# Elements : 1

Methods : DFT-PBE

Software : VASP

Downloads : 27

ABC2D6-16_PRL_2018

Download Original Data Files 6.3 MB

Download Dataset Parquet Files 7.7 MB

Download Dataset XYZ Files 1.7 MB

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Description :

Dataset used to train a machine learning model to calculate density functional theory-quality formation energies of all ~2 x 106 pristine ABC2D6 elpas...

Authors :

Felix Faber, Alexander Lindmaa, O. Anatole von Lil...

Elements :

Al, Ar, As, B, Ba, Be, Bi, Br, C, Ca, Cl, Cs, F, Ga, Ge,...

Source Data : https://qmml.org/datasets.html

Source Pub. : https://doi.org/10.1103/PhysRevLett.117.135502

# Configurations : 21,881

# Atoms : 218,810

# Elements : 39

Methods : DFT-PBE

Software : VASP 5.2.2

Downloads : 27

aC_JCP_2023

Download Original Data Files 113.4 MB

Download Dataset Parquet Files 146.0 MB

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Description :

The amorphous carbon dataset was generated using ab initio calculations with VASP software. We utilized the LDA exchange-correlation functional and th... The amorphous carbon dataset was generated using ab initio calculations with VASP software. We utilized the LDA exchange-correlation functional and the PAW potential for carbon. Melt-quench simulations were performed to create amorphous and liquid-state structures. A simple cubic lattice of 216 carbon atoms was chosen as the initial state. Simulations were conducted at densities of 1.5, 1.7, 2.0, 2.2, 2.4, 2.6, 2.8, 3.0, 3.2, 3.4, and 3.5 g/cm3 to produce a variety of structures. The NVT ensemble was employed for all melt-quench simulations, and the density was adjusted by modifying the size of the simulation cell. A time step of 1 fs was used for the simulations. For all densities, only the Γ points were sampled in the k-space. To increase structural diversity, six independent simulations were performed.In the melt-quench simulations, the temperature was raised from 300 K to 9000 K over 2 ps to melt carbon. Equilibrium molecular dynamics (MD) was conducted at 9000 K for 3 ps to create a liquid state, followed by a decrease in temperature to 5000 K over 2 ps, with the system equilibrating at that temperature for 2 ps. Finally, the temperature was lowered from 5000 K to 300 K over 2 ps to generate an amorphous structure.During the melt-quench simulation, 30 snapshots were taken from the equilibrium MD trajectory at 9000 K, 100 from the cooling process between 9000 and 5000 K, 25 from the equilibrium MD trajectory at 5000 K, and 100 from the cooling process between 5000 and 300 K. This yielded a total of 16,830 data points.Data for diamond structures containing 216 atoms at densities of 2.4, 2.6, 2.8, 3.0, 3.2, 3.4, and 3.5 g/cm3 were also prepared. Further data on the diamond structure were obtained from 80 snapshots taken from the 2 ps equilibrium MD trajectory at 300 K, resulting in 560 data points.To validate predictions for larger structures, we generated data for 512-atom systems using the same procedure as for the 216-atom systems. A single simulation was conducted for each density. The number of data points was 2,805 for amorphous and liquid states

Authors :

Emi Minamitani, Ippei Obayashi, Koji Shimizu, Sato...

Elements :

Source Data : https://doi.org/10.5281/zenodo.7905585

Source Pub. : https://doi.org/10.1063/5.0159349

# Configurations : 20,194

# Atoms : 5,191,888

# Elements : 1

Methods : DFT-LDA

Software : VASP

Downloads : 27

alpha_brass_nanoparticles

Download Original Data Files 147.8 MB

Download Dataset Parquet Files 138.3 MB

Download Dataset XYZ Files 82.0 MB

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Description :

53,841 structures of alpha-brass (less than 40% Zinc). Includes atomic forces and total energy. Calculated using VASP at the DFT level of theory.

Authors :

Jan Weinreich, Anton Römer, Martín Leandro Paleico...

Elements :

Cu, Zn

Source Data : https://doi.org/10.24435/materialscloud:94-aq

Source Pub. : https://doi.org/10.1021/acs.jpcc.1c02314

Other Links :

http://doi.org/10.1021/acs.jpcc.0c00559

# Configurations : 53,475

# Atoms : 2,951,436

# Elements : 2

Methods : DFT-PBE

Software : VASP

Downloads : 27

W-14

Download Original Data Files 7.9 MB

Download Dataset Parquet Files 10.5 MB

Download Dataset XYZ Files 4.7 MB

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Description :

158,000 diverse atomic environments of elemental tungsten.Includes DFT-PBE energies, forces and stresses for tungsten; periodic unit cells in the rang...

Authors :

Wojciech J. Szlachta, Albert P. Bartók, Gábor Csán...

Elements :

Source Data : https://qmml.org/datasets.html

Source Pub. : https://doi.org/10.1103/PhysRevB.90.104108

# Configurations : 9,471

# Atoms : 158,304

# Elements : 1

Methods : DFT-PBE

Software : CASTEP 6.01

Downloads : 27

rQM9

Download Original Data Files 31.0 MB

Download Dataset Parquet Files 75.3 MB

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Description :

133885 molecular structures from the QM9 with revised bond and charges in the SDF format. Bond information can be gathered from the metadata column of...

Authors :

Cheng Zeng, Jirui Jin, George Karypis, Mark Transt...

Elements :

C, F, H, N, O

Source Data : https://huggingface.co/datasets/colabfit/rQM9

Source Pub. : https://doi.org/10.48550/arXiv.2505.21469

# Configurations : 133,885

# Atoms : 2,407,753

# Elements : 5

Methods : DFT-B3LYP

Software : Gaussian 09

Downloads : 26

mlearn_Ge_test

Download Original Data Files 60.0 KB

Download Dataset Parquet Files 92.2 KB

Download Dataset XYZ Files 38.2 KB

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Description :

A comprehensive DFT data set was generated for six elements - Li, Mo, Ni, Cu, Si, and Ge. These elements were chosen to span a variety of chemistries ...

Authors :

Yunxing Zuo, Chi Chen, Xiangguo Li, Zhi Deng, Yimi...

Elements :

Source Data : https://github.com/materialsvirtuallab/mlearn

Source Pub. : https://doi.org/10.1021/acs.jpca.9b08723

# Configurations : 25

# Atoms : 1,568

# Elements : 1

Methods : DFT-PBE

Software : VASP

Downloads : 26

discrepencies_and_error_metrics_NPJ_2023_enhanced_validation_set

Download Original Data Files 106.3 KB

Download Dataset Parquet Files 221.6 KB

Download Dataset XYZ Files 91.5 KB

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Description :

Structures from discrepencies_and_error_metrics_NPJ_2023 validation set, enhanced by inclusion of rare events. The full discrepencies_and_error_metric...

Authors :

Yunsheng Liu, Xingfeng He, Yifei Mo

Elements :

Source Data : https://github.com/mogroupumd/Silicon_MLIP_datasets

Source Pub. : https://doi.org/10.1038/s41524-023-01123-3

# Configurations : 50

# Atoms : 3,198

# Elements : 1

Methods : DFT-PBE

Software : VASP 5.4.4

Downloads : 26

JARVIS_AGRA_CO

Download Original Data Files 174.8 KB

Download Dataset Parquet Files 294.1 KB

Download Dataset XYZ Files 93.7 KB

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Description :

The JARVIS_AGRA_CO dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This dataset contains d...

Authors :

Zhi Wen Chen, Zachary Gariepy, Lixin Chen, Xue Yao...

Elements :

C, Co, Cu, Fe, Mo, Ni, O

Source Data : https://figshare.com/ndownloader/files/41923284

Source Pub. : https://doi.org/10.1021/acscatal.2c03675

Other Links :

https://github.com/Feugmo-Group/AGRA https://jarvis.nist.gov/ https://doi.org/10.1063/5.0140487

# Configurations : 194

# Atoms : 12,804

# Elements : 7

Methods : DFT-PBE

Software : VASP

Downloads : 26

N_O_F_columns_non-bonded_vdW_potential_JCP2023

Download Original Data Files 1.6 MB

Download Dataset Parquet Files 159.8 KB

Download Dataset XYZ Files 23.4 KB

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Description :

This dataset contains structures of materials from the N (15th), O (16th) and F (16th) columns of the periodic table used for generating a 2-body non-...

Authors :

Peng Geng, Sergey Zybin, Saber Naserifar, William ...

Elements :

As, At, Bi, O, P, Po, S, Sb, Se, Te

Source Data : https://doi.org/10.1063/5.0174188

Source Pub. : https://doi.org/10.1063/5.0174188

# Configurations : 262

# Atoms : 1,494

# Elements : 10

Methods : DFT-PBE

Software : VASP 5.4.4

Downloads : 26

3BPA_train_mixed

Download Original Data Files 395.2 KB

Download Dataset Parquet Files 964.3 KB

Download Dataset XYZ Files 402.5 KB

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Description :

Training configurations with MD simulation performed at 300K, 600K and 1200K from 3BPA dataset, used to showcase the performance of linear atomic clus...

Authors :

Dávid Péter Kovács, Cas van der Oord, Jiri Kucera,...

Elements :

C, H, N, O

Source Data : https://doi.org/10.1021/acs.jctc.1c00647

Source Pub. : https://doi.org/10.1021/acs.jctc.1c00647

# Configurations : 500

# Atoms : 13,500

# Elements : 4

Methods : DFT-ωB97X

Software : ORCA

Downloads : 26

DFT_polymorphs_PNAS_2022_PBE_TS_benzene_validation

Download Original Data Files 807.3 KB

Download Dataset Parquet Files 1.8 MB

Download Dataset XYZ Files 831.3 KB

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Description :

Benzene validation PBE-TS dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, a...

Authors :

Venkat Kapil, Edgar A. Engel

Elements :

C, H

Source Data : https://doi.org/10.24435/materialscloud:vp-jf

Source Pub. : https://doi.org/10.1073/pnas.2111769119

Other Links :

https://github.com/venkatkapil24/data_molecular_fluctuations

# Configurations : 1,000

# Atoms : 29,712

# Elements : 2

Methods : DFT-PBE+TS

Software : Quantum ESPRESSO v6.3

Downloads : 26

QM_hamiltonian_nature_2019

Download Original Data Files 3.3 GB

Download Dataset Parquet Files 57.5 MB

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Description :

~100,000 configurations of water, ethanol, malondialdehyde and uracil gathered at the PBE/def2-SVP level of theory using ORCA.

Authors :

Kristof T. Schütt, Michael Gastegger, Alexandre Tk...

Elements :

C, H, N, O

Source Data : http://quantum-machine.org/datasets/

Source Pub. : https://doi.org/10.1038/s41467-019-12875-2

# Configurations : 91,966

# Atoms : 887,691

# Elements : 4

Methods : DFT-PBE

Software : ORCA

Downloads : 26

WS22_toluene

Download Original Data Files 59.4 MB

Download Dataset Parquet Files 104.6 MB

Download Dataset XYZ Files 40.6 MB

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Description :

Configurations of toluene from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geometr...

Authors :

Max Pinheiro Jr, Shuang Zhang, Pavlo O. Dral, Mari...

Elements :

C, H

Source Data : https://doi.org/10.5281/zenodo.7032333

Source Pub. : https://doi.org/10.1038/s41597-023-01998-3

# Configurations : 99,995

# Atoms : 1,499,925

# Elements : 2

Methods : DFT-PBE0

Software : Gaussian 09

Downloads : 26

WS22_o-hbdi

Download Original Data Files 101.9 MB

Download Dataset Parquet Files 161.2 MB

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Description :

Configurations of o-hbdi from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geometri...

Authors :

Max Pinheiro Jr, Shuang Zhang, Pavlo O. Dral, Mari...

Elements :

C, H, N, O

Source Data : https://doi.org/10.5281/zenodo.7032333

Source Pub. : https://doi.org/10.1038/s41597-023-01998-3

# Configurations : 119,995

# Atoms : 2,639,890

# Elements : 4

Methods : DFT-PBE0

Software : Gaussian 09

Downloads : 26

AlNiTi_CMS_2019

Download Original Data Files 109.5 MB

Download Dataset Parquet Files 1.7 MB

Download Dataset XYZ Files 749.4 KB

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Description :

This dataset was generated using the following active learning scheme: 1) candidate structures were relaxed by a partially-trained MTP model, 2) struc...

Authors :

Konstantin Gubaev, Evgeny V. Podryabinkin, Gus L.W...

Elements :

Al, Ni, Ti

Source Data : https://gitlab.com/kgubaev/accelerating-high-throughput-searches-for-new-alloys-with-active-learning-data

Source Pub. : https://doi.org/10.1016/j.commatsci.2018.09.031

# Configurations : 2,666

# Atoms : 24,851

# Elements : 3

Methods : DFT-undefined

Software : VASP

Downloads : 26

GST_GAP_22_main

Download Original Data Files 8.7 MB

Download Dataset Parquet Files 12.0 MB

Download Dataset XYZ Files 8.7 MB

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Description :

The main training dataset for GST_GAP_22, calculated using the PBEsol functional. GST-GAP-22 contains configurations of phase-change materials on the ...

Authors :

Yuxing Zhou, Wei Zhang, Evan Ma, Volker L. Deringe...

Elements :

Ge, Sb, Te

Source Data : https://doi.org/10.5281/zenodo.8208202

Source Pub. : https://doi.org/10.1038/s41928-023-01030-x

# Configurations : 2,690

# Atoms : 341,004

# Elements : 3

Methods : DFT-PBEsol

Software : CASTEP

Downloads : 26

23-Single-Element-DNPs_RSCDD_2023-Cu

Download Original Data Files 59.4 MB

Download Dataset Parquet Files 3.9 MB

Download Dataset XYZ Files 2.9 MB

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Description :

Configurations of Cu from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purp...

Authors :

Christopher M. Andolina, Wissam A. Saidi

Elements :

Source Data : https://github.com/saidigroup/23-Single-Element-DNPs

Source Pub. : https://doi.org/10.1039/D3DD00046J

# Configurations : 3,355

# Atoms : 96,328

# Elements : 1

Methods : DFT-PBE

Software : VASP

Downloads : 26

Co_dimer_JPCA_2022

Download Original Data Files 2.2 MB

Download Dataset Parquet Files 3.7 MB

Download Dataset XYZ Files 2.1 MB

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Description :

This dataset contains dimer molecules of Co(II) with potential energy calculations for structures with ferromagnetic and antiferromagnetic spin config...

Authors :

Sijin Ren, Eric Fonseca, William Perry, Hai-Ping C...

Elements :

C, Cl, Co, H, N, O, P, S

Source Data : https://doi.org/10.24435/materialscloud:pe-zv

Source Pub. : https://doi.org/10.1021/acs.jpca.1c08950

# Configurations : 2,158

# Atoms : 188,149

# Elements : 8

Methods : DFT-PBE

Software : Gaussian 16

Downloads : 26

23-Single-Element-DNPs_RSCDD_2023-Nb

Download Original Data Files 16.2 MB

Download Dataset Parquet Files 2.9 MB

Download Dataset XYZ Files 1.6 MB

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Description :

Configurations of Nb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purp...

Authors :

Christopher M. Andolina, Wissam A. Saidi

Elements :

Source Data : https://github.com/saidigroup/23-Single-Element-DNPs

Source Pub. : https://doi.org/10.1039/D3DD00046J

# Configurations : 3,114

# Atoms : 54,086

# Elements : 1

Methods : DFT-PBE

Software : VASP

Downloads : 26

HfO2_DPGEN_PRB_2021

Download Original Data Files 54.4 MB

Download Dataset Parquet Files 76.6 MB

Download Dataset XYZ Files 79.4 MB

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Description :

Approximately 28,500 configurations of hafnia (HfO2) used in the training of a DP model for the prediction of properties of various hafnia polymorphs,...

Authors :

Jing Wu, Yuzhi Zhang, Linfeng Zhang, Shi Liu

Elements :

Hf, O

Source Data : https://www.aissquare.com/datasets/detail?pageType=datasets&name=HfO2-dpgen

Source Pub. : https://doi.org/10.1103/PhysRevB.103.024108

# Configurations : 28,506

# Atoms : 2,736,576

# Elements : 2

Methods : DFT-PBE

Software : VASP

Downloads : 26

23-Single-Element-DNPs_RSCDD_2023-Li

Download Original Data Files 13.7 MB

Download Dataset Parquet Files 3.6 MB

Download Dataset XYZ Files 2.6 MB

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Description :

Configurations of Li from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purp...

Authors :

Christopher M. Andolina, Wissam A. Saidi

Elements :

Source Data : https://github.com/saidigroup/23-Single-Element-DNPs

Source Pub. : https://doi.org/10.1039/D3DD00046J

# Configurations : 2,531

# Atoms : 93,579

# Elements : 1

Methods : DFT-PBE

Software : VASP

Downloads : 26

CA-9_RR_training

Download Original Data Files 48.1 MB

Download Dataset Parquet Files 56.8 MB

Download Dataset XYZ Files 34.1 MB

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Description :

Random-random configurations from CA-9 dataset used for training NNP_RR potential. CA-9 consists of configurations of carbon with curated subsets chos...

Authors :

Daniel Hedman, Tom Rothe, Gustav Johansson, Fredri...

Elements :

Source Data : https://doi.org/10.24435/materialscloud:6h-yj

Source Pub. : https://doi.org/10.1016/j.cartre.2021.100027

# Configurations : 20,012

# Atoms : 1,099,992

# Elements : 1

Methods : DFT-PBE

Software : VASP

Downloads : 26

Ti_NPJCM_2021

Download Original Data Files 12.4 MB

Download Dataset Parquet Files 6.5 MB

Download Dataset XYZ Files 4.6 MB

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Description :

Approximately 7,400 configurations of titanium used for training a deep potential using the DeePMD-kit molecular dynamics package and DP-GEN training ...

Authors :

Tongqi Wen, Rui Wang, Lingyu Zhu, Linfeng Zhang, H...

Elements :

Source Data : https://www.aissquare.com/datasets/detail?pageType=datasets&name=Ti

Source Pub. : https://doi.org/10.1038/s41524-021-00661-y

# Configurations : 7,376

# Atoms : 143,792

# Elements : 1

Methods : DFT-PBE

Software : VASP

Downloads : 26

JARVIS_SNUMAT

Download Original Data Files 5.3 MB

Download Dataset Parquet Files 40.7 MB

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Description :

The JARVIS_SNUMAT dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contains band g...

Authors :

Sangtae Kim, Miso Lee, Changho Hong, Youngchae Yoo...

Elements :

Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl...

Source Data : https://ndownloader.figshare.com/files/38521736

Source Pub. : https://doi.org/10.1038/s41597-020-00723-8

# Configurations : 10,481

# Atoms : 216,749

# Elements : 73

Methods : DFT-PBE, DFT-HSE06

Software : VASP

Downloads : 26

mlearn_Mo_test

Download Original Data Files 58.6 KB

Download Dataset Parquet Files 90.2 KB

Download Dataset XYZ Files 35.3 KB

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Description :

A comprehensive DFT data set was generated for six elements - Li, Mo, Ni, Cu, Si, and Ge. These elements were chosen to span a variety of chemistries ...

Authors :

Yunxing Zuo, Chi Chen, Xiangguo Li, Zhi Deng, Yimi...

Elements :

Source Data : https://github.com/materialsvirtuallab/mlearn

Source Pub. : https://doi.org/10.1021/acs.jpca.9b08723

# Configurations : 23

# Atoms : 1,189

# Elements : 1

Methods : DFT-PBE

Software : VASP

Downloads : 25

Si-H-GAP_reference

Download Original Data Files 1.3 MB

Download Dataset Parquet Files 1.4 MB

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Description :

A reference set of configurations of hydrogenated liquid and amorphous silicon from the datasets for Si-H-GAP. These configurations were used to evalu...

Authors :

Davis Unruh, Reza Vatan Meidanshahi, Stephen M. Go...

Elements :

H, Si

Source Data : https://github.com/dgunruh/Si-H-GAP

Source Pub. : https://doi.org/10.1103/PhysRevMaterials.6.065603

# Configurations : 114

# Atoms : 24,895

# Elements : 2

Methods : DFT-PBE

Software : Quantum ESPRESSO

Downloads : 25

mlearn_Cu_train

Download Original Data Files 846.1 KB

Download Dataset Parquet Files 1.0 MB

Download Dataset XYZ Files 524.2 KB

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Description :

A comprehensive DFT data set was generated for six elements - Li, Mo, Ni, Cu, Si, and Ge. These elements were chosen to span a variety of chemistries ...

Authors :

Yunxing Zuo, Chi Chen, Xiangguo Li, Zhi Deng, Yimi...

Elements :

Source Data : https://github.com/materialsvirtuallab/mlearn/tree/master/data

Source Pub. : https://doi.org/10.1021/acs.jpca.9b08723

# Configurations : 262

# Atoms : 27,416

# Elements : 1

Methods : DFT-PBE

Software : VASP

Downloads : 25

mlearn_Ni_train

Download Original Data Files 868.9 KB

Download Dataset Parquet Files 1.1 MB

Download Dataset XYZ Files 543.1 KB

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Description :

A comprehensive DFT data set was generated for six elements - Li, Mo, Ni, Cu, Si, and Ge. These elements were chosen to span a variety of chemistries ...

Authors :

Yunxing Zuo, Chi Chen, Xiangguo Li, Zhi Deng, Yimi...

Elements :

Source Data : https://github.com/materialsvirtuallab/mlearn/tree/master/data

Source Pub. : https://doi.org/10.1021/acs.jpca.9b08723

# Configurations : 263

# Atoms : 27,420

# Elements : 1

Methods : DFT-PBE

Software : VASP

Downloads : 25

calcium_ferrites_as_cathodes_ca4fe9o17

Download Original Data Files 4.6 MB

Download Dataset Parquet Files 1.2 MB

Download Dataset XYZ Files 506.3 KB

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Description :

Dataset for "Appraisal of calcium ferrites as cathodes for calcium rechargeable batteries: DFT, synthesis, characterization and electrochemistry of Ca...

Authors :

M. Elena Arroyo-de Dompablo, José Luis Casals

Elements :

Ca, Fe, O

Source Data : https://doi.org/10.24435/materialscloud:xk-sn

Source Pub. : http://doi.org/10.1039/c9dt04688g

# Configurations : 345

# Atoms : 35,462

# Elements : 3

Methods : DFT-PBE

Software : VASP 4.6.35

Downloads : 25

water_ice_NEP_2023

Download Original Data Files 5.7 MB

Download Dataset Parquet Files 7.5 MB

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Description :

The main part of the dataset consists of structures of liquid water at 300 K from first-principles molecular dynamics (FPMD) simulations using a hybri...

Authors :

Zekun Chen, Margaret L. Berrens, Kam-Tung Chan, Zh...

Elements :

H, O

Source Data : https://github.com/ZKC19940412/water_ice_nep

Source Pub. : https://doi.org/10.26434/chemrxiv-2023-sr496

# Configurations : 814

# Atoms : 216,144

# Elements : 2

Methods : DFT-revPBE0+D3

Software : CP2K

Downloads : 25

23-Single-Element-DNPs_RSCDD_2023-Zn

Download Original Data Files 16.0 MB

Download Dataset Parquet Files 4.3 MB

Download Dataset XYZ Files 2.9 MB

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Description :

Configurations of Zn from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purp...

Authors :

Christopher M. Andolina, Wissam A. Saidi

Elements :

Source Data : https://github.com/saidigroup/23-Single-Element-DNPs

Source Pub. : https://doi.org/10.1039/D3DD00046J

# Configurations : 3,852

# Atoms : 102,160

# Elements : 1

Methods : DFT-PBE

Software : VASP

Downloads : 25

NNP-Ga2O3

Download Original Data Files 117.9 MB

Download Dataset Parquet Files 69.3 MB

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Description :

9,200 configurations of beta-Ga2O3, including two configuration sets. One contains DFT data for 8400 configurations simulated between temperatures of ...

Authors :

Ruiyang Li, Zeyu Liu, Andrew Rohskopf, Kiarash Gor...

Elements :

Ga, O

Source Data : https://github.com/RuiyangLi6/NNP_Ga2O3

Source Pub. : https://doi.org/10.1063/5.0025051

# Configurations : 9,200

# Atoms : 2,944,000

# Elements : 2

Methods : DFT-QUICKSTEP

Software : CP2K

Downloads : 25

Silica_NPJCM_2022

Download Original Data Files 6.3 MB

Download Dataset Parquet Files 8.8 MB

Download Dataset XYZ Files 6.2 MB

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Description :

This dataset was created for the purpose of training an MLIP for silica (SiO2). For initial DFT computations, GPAW (in combination with ASE) was used ...

Authors :

Linus C. Erhard, Jochen Rohrer, Karsten Albe, Volk...

Elements :

O, Si

Source Data : https://doi.org/10.5281/zenodo.6353683

Source Pub. : https://doi.org/10.1038/s41524-022-00768-w

# Configurations : 3,074

# Atoms : 268,118

# Elements : 2

Methods : DFT-SCAN

Software : VASP

Downloads : 25

DP-GEN_Cu

Download Original Data Files 11.5 MB

Download Dataset Parquet Files 12.4 MB

Download Dataset XYZ Files 8.8 MB

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Description :

Approximately 15,000 configurations of copper used to demonstrate the DP-GEN data generator for PES machine learning models.

Authors :

Yuzhi Zhang, Haidi Wang, Weijie Chen, Jinzhe Zeng,...

Elements :

Source Data : https://www.aissquare.com/datasets/detail?pageType=datasets&name=Cu-dpgen

Source Pub. : https://doi.org/10.1016/j.cpc.2020.107206

# Configurations : 15,269

# Atoms : 297,369

# Elements : 1

Methods : DFT-PBE

Software : VASP

Downloads : 25

cathode_materials_for_rechargeable_Ca_batteries_CM2021

Download Original Data Files 118.8 MB

Download Dataset Parquet Files 24.9 MB

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Description :

Data from the publication "Enlisting Potential Cathode Materials for Rechargeable Ca Batteries". The development of rechargeable batteries based on a ...

Authors :

M. Elena Arroyo-de Dompablo, Jose Luis Casals

Elements :

Ca, Co, Fe, Mn, N, Ni, O, P, S, Si, V

Source Data : https://doi.org/10.24435/materialscloud:3n-e8

Source Pub. : http://doi.org/10.1038/s41598-019-46002-4

# Configurations : 10,839

# Atoms : 1,034,708

# Elements : 11

Methods : DFT-PBE

Software : VASP

Downloads : 25

3BPA_isolated_atoms

Download Original Data Files 300 B

Download Dataset Parquet Files 11.3 KB

Download Dataset XYZ Files 554 B

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Description :

Reference C, H, O, and N atoms from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning...

Authors :

Dávid Péter Kovács, Cas van der Oord, Jiri Kucera,...

Elements :

C, H, N, O

Source Data : https://doi.org/10.1021/acs.jctc.1c00647

Source Pub. : https://doi.org/10.1021/acs.jctc.1c00647

# Configurations : 4

# Atoms : 4

# Elements : 4

Methods : DFT-ωB97X

Software : ORCA

Downloads : 24

CGM-MLP_natcomm2023_screening_carbon-cluster@Cu_test

Download Original Data Files 956.5 KB

Download Dataset Parquet Files 1.9 MB

Download Dataset XYZ Files 975.0 KB

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Description :

192 structures were uniformly selected from the AIMD simulation, excluding any structures that are part of the training set. This dataset was one of t...

Authors :

Di Zhang, Peiyun Yi, Xinmin Lai, Linfa Peng, Hao L...

Elements :

C, Cu

Source Data : https://github.com/sjtudizhang/CGM-MLP

Source Pub. : https://doi.org/10.1038/s41467-023-44525-z

# Configurations : 193

# Atoms : 38,004

# Elements : 2

Methods : DFT-PBE+D3

Software : CP2K

Downloads : 24

NEP_qHPF_train

Download Original Data Files 640.5 KB

Download Dataset Parquet Files 1.2 MB

Download Dataset XYZ Files 611.2 KB

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Description :

The train set of a train and test set pair.The combined datasets comprise approximately 275 configurations of monolayer quasi-hexagonal-phase fulleren...

Authors :

Penghua Ying

Elements :

Source Data : https://doi.org/10.5281/zenodo.7018572

Source Pub. : https://doi.org/10.1016/j.eml.2022.101929

# Configurations : 237

# Atoms : 28,440

# Elements : 1

Methods : DFT-PBE

Software : VASP

Downloads : 24

Ta_Linear_JCP2014

Download Original Data Files 2.9 MB

Download Dataset Parquet Files 254.9 KB

Download Dataset XYZ Files 90.6 KB

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Description :

This data set was originally used to generate a linear SNAP potential for solid and liquid tantalum as published in Thompson, A.P. et. al, J. Comp. Ph...

Authors :

Aidan P. Thompson, Laura P. Swiler, Christian R. T...

Elements :

Source Data : https://github.com/FitSNAP/FitSNAP/tree/master/examples/Ta_Linear_JCP2014

Source Pub. : https://doi.org/10.1016/j.jcp.2014.12.018

# Configurations : 363

# Atoms : 4,224

# Elements : 1

Methods : DFT-PBE

Software : VASP

Downloads : 24

CoNbV_CMS2019

Download Original Data Files 5.0 MB

Download Dataset Parquet Files 247.7 KB

Download Dataset XYZ Files 90.9 KB

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Description :

This dataset was generated using the following active learning scheme: 1) candidate structures were relaxed by a partially-trained MTP model, 2) struc...

Authors :

Konstantin Gubaev, Evgeny V. Podryabinkin, Gus L.W...

Elements :

Co, Nb, V

Source Data : https://gitlab.com/kgubaev/accelerating-high-throughput-searches-for-new-alloys-with-active-learning-data

Source Pub. : https://doi.org/10.1016/j.commatsci.2018.09.031

# Configurations : 383

# Atoms : 2,812

# Elements : 3

Methods : DFT-undefined

Software : VASP

Downloads : 24

CGM-MLP_natcomm2023_screening_deposited-carbon@Cu_test

Download Original Data Files 2.8 MB

Download Dataset Parquet Files 4.3 MB

Download Dataset XYZ Files 2.9 MB

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Description :

468 structures uniformly selected from the MD/tfMC simulation, excluding any structures that are part of the training set. This dataset was one of the...

Authors :

Di Zhang, Peiyun Yi, Xinmin Lai, Linfa Peng, Hao L...

Elements :

C, Cu

Source Data : https://github.com/sjtudizhang/CGM-MLP

Source Pub. : https://doi.org/10.1038/s41467-023-44525-z

# Configurations : 469

# Atoms : 156,312

# Elements : 2

Methods : DFT-PBE+D3

Software : CP2K

Downloads : 24

3BPA_train_300K

Download Original Data Files 389.3 KB

Download Dataset Parquet Files 962.2 KB

Download Dataset XYZ Files 395.7 KB

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Description :

Training configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) for...

Authors :

Dávid Péter Kovács, Cas van der Oord, Jiri Kucera,...

Elements :

C, H, N, O

Source Data : https://doi.org/10.1021/acs.jctc.1c00647

Source Pub. : https://doi.org/10.1021/acs.jctc.1c00647

# Configurations : 500

# Atoms : 13,500

# Elements : 4

Methods : DFT-ωB97X

Software : ORCA

Downloads : 24

DFT_polymorphs_PNAS_2022_PBE_TS_glycine_test

Download Original Data Files 469.7 KB

Download Dataset Parquet Files 1.0 MB

Download Dataset XYZ Files 480.9 KB

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Description :

Glycine test PBE-TS dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, and gly...

Authors :

Venkat Kapil, Edgar A. Engel

Elements :

C, H, N, O

Source Data : https://doi.org/10.24435/materialscloud:vp-jf

Source Pub. : https://doi.org/10.1073/pnas.2111769119

Other Links :

https://github.com/venkatkapil24/data_molecular_fluctuations

# Configurations : 500

# Atoms : 17,710

# Elements : 4

Methods : DFT-PBE+TS

Software : Quantum ESPRESSO v6.3

Downloads : 24

sGDML_Benzene_ccsdt_NC2018_train

Download Original Data Files 500.0 KB

Download Dataset Parquet Files 963.0 KB

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Description :

The train set of a train/test pair from the benzene dataset from sGDML. To create the coupled cluster datasets, the data used for training the models ...

Authors :

Stefan Chmiela, Huziel E. Sauceda, Klaus-Robert Mü...

Elements :

C, H

Source Data : http://sgdml.org/

Source Pub. : https://doi.org/10.1038/s41467-018-06169-2

# Configurations : 999

# Atoms : 11,988

# Elements : 2

Methods : CCSD(T)

Software : Psi4

Downloads : 24

23-Single-Element-DNPs_RSCDD_2023-Ti

Download Original Data Files 51.4 MB

Download Dataset Parquet Files 5.9 MB

Download Dataset XYZ Files 4.4 MB

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Description :

Configurations of Ti from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purp...

Authors :

Christopher M. Andolina, Wissam A. Saidi

Elements :

Source Data : https://github.com/saidigroup/23-Single-Element-DNPs

Source Pub. : https://doi.org/10.1039/D3DD00046J

# Configurations : 5,436

# Atoms : 148,209

# Elements : 1

Methods : DFT-PBE

Software : VASP

Downloads : 24

MD22_buckyball_catcher

Download Original Data Files 19.5 MB

Download Dataset Parquet Files 33.5 MB

Download Dataset XYZ Files 22.0 MB

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Description :

Dataset containing MD trajectories of the buckyball-catcher supramolecule from the MD22 benchmark set. MD22 represents a collection of datasets in a b...

Authors :

Stefan Chmiela, Valentin Vassilev-Galindo, Oliver ...

Elements :

C, H

Source Data : http://sgdml.org/

Source Pub. : https://doi.org/10.1126/sciadv.adf0873

# Configurations : 6,102

# Atoms : 903,096

# Elements : 2

Methods : DFT-PBE+MBE

Software : FHI-aims

Downloads : 24

23-Single-Element-DNPs_RSCDD_2023-Os

Download Original Data Files 14.8 MB

Download Dataset Parquet Files 4.8 MB

Download Dataset XYZ Files 3.4 MB

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Description :

Configurations of Os from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purp...

Authors :

Christopher M. Andolina, Wissam A. Saidi

Elements :

Source Data : https://github.com/saidigroup/23-Single-Element-DNPs

Source Pub. : https://doi.org/10.1039/D3DD00046J

# Configurations : 4,624

# Atoms : 114,840

# Elements : 1

Methods : DFT-PBE

Software : VASP

Downloads : 24

3BPA_test_dih_beta120

Download Original Data Files 1.1 MB

Download Dataset Parquet Files 3.6 MB

Download Dataset XYZ Files 1.3 MB

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Description :

Test configurations with fixed value for dihedral beta in alpha-gamma plane of 120 degreesfrom 3BPA dataset. Used to showcase the performance of line...

Authors :

Dávid Péter Kovács, Cas van der Oord, Jiri Kucera,...

Elements :

C, H, N, O

Source Data : https://doi.org/10.1021/acs.jctc.1c00647

Source Pub. : https://doi.org/10.1021/acs.jctc.1c00647

# Configurations : 2,347

# Atoms : 63,369

# Elements : 4

Methods : DFT-ωB97X

Software : ORCA

Downloads : 24

ANI-Al_NC2021-test

Download Original Data Files 10.0 MB

Download Dataset Parquet Files 10.0 MB

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Description :

Approximately 2800 configurations from a test dataset–one of a pair of train/test datasets of aluminum in crystal and melt phases, used for training a...

Authors :

Justin S. Smith, Benjamin Nebgen, Nithin Mathew, J...

Elements :

Source Data : https://github.com/atomistic-ml/ani-al

Source Pub. : https://doi.org/10.1038/s41467-021-21376-0

# Configurations : 2,769

# Atoms : 357,851

# Elements : 1

Methods : DFT-PBE

Software : Quantum ESPRESSO

Downloads : 24

Ta_PINN_2021

Download Original Data Files 1.4 MB

Download Dataset Parquet Files 3.1 MB

Download Dataset XYZ Files 1.4 MB

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Description :

A dataset consisting of the energies of supercells containing from 1 to 250 atoms. The supercells represent energy-volume relations for 8 crystal stru...

Authors :

Yi-Shen Lin, Ganga P. Purja Pun, Yuri Mishin

Elements :

Source Data : https://doi.org/10.1016/j.commatsci.2021.111180

Source Pub. : https://doi.org/10.1016/j.commatsci.2021.111180

# Configurations : 3,191

# Atoms : 135,706

# Elements : 1

Methods : DFT-PBE

Software : VASP

Downloads : 24

TiZrHfTa_APS2021

Download Original Data Files 4.2 MB

Download Dataset Parquet Files 7.2 MB

Download Dataset XYZ Files 4.6 MB

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Description :

A dataset used to train machine-learning interatomic potentials (moment tensor potentials) for multicomponent alloys to ab initio data in order to inv...

Authors :

Konstantin Gubaev, Yuji Ikeda, Ferenc Tasnádi, Jör...

Elements :

Hf, Ta, Ti, Zr

Source Pub. : https://doi.org/10.1103/PhysRevMaterials.5.073801

# Configurations : 3,622

# Atoms : 223,930

# Elements : 4

Methods : DFT-PBE

Software : VASP

Downloads : 24

CGM-MLP_natcomm2023_screening_amorphous_carbon_train

Download Original Data Files 4.6 MB

Download Dataset Parquet Files 7.5 MB

Download Dataset XYZ Files 4.7 MB

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Description :

2558 structures selected from the GAP-20 database. This dataset was one of the datasets used in testing screening parameters during the process of pro...

Authors :

Di Zhang, Peiyun Yi, Xinmin Lai, Linfa Peng, Hao L...

Elements :

Source Data : https://github.com/sjtudizhang/CGM-MLP

Source Pub. : https://doi.org/10.1038/s41467-023-44525-z

# Configurations : 2,558

# Atoms : 168,066

# Elements : 1

Methods : DFT-PBE+D3

Software : CP2K

Downloads : 24

23-Single-Element-DNPs_RSCDD_2023-Mo

Download Original Data Files 12.2 MB

Download Dataset Parquet Files 3.3 MB

Download Dataset XYZ Files 2.1 MB

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Description :

Configurations of Mo from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purp...

Authors :

Christopher M. Andolina, Wissam A. Saidi

Elements :

Source Data : https://github.com/saidigroup/23-Single-Element-DNPs

Source Pub. : https://doi.org/10.1039/D3DD00046J

# Configurations : 3,663

# Atoms : 66,220

# Elements : 1

Methods : DFT-PBE

Software : VASP

Downloads : 24

Zn_MTP_CMS2023

Download Original Data Files 5.8 MB

Download Dataset Parquet Files 9.3 MB

Download Dataset XYZ Files 4.3 MB

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Description :

A training dataset of diverse atomic configurations of Zn, varying in aggregation states, crystal structures, defect types, and sizes. The aim was to ...

Authors :

Haojie Mei, Luyao Cheng, Liang Chen, Feifei Wang, ...

Elements :

Source Data : https://github.com/meihaojie/Zn_system/tree/main

Source Pub. : https://doi.org/10.1016/j.commatsci.2023.112723

# Configurations : 13,299

# Atoms : 276,240

# Elements : 1

Methods : DFT-PBE

Software : VASP

Downloads : 24

Nb_PRM2019

Download Original Data Files 15.6 MB

Download Dataset Parquet Files 3.6 MB

Download Dataset XYZ Files 1.5 MB

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Description :

This dataset was designed to enable machine-learning of Nb elastic, thermal, and defect properties, as well as surface energetics, melting, and the st...

Authors :

Jesper Byggmästar, Kai Nordlund, Flyura Djurabekov...

Elements :

Source Data : https://gitlab.com/acclab/gap-data/-/tree/master/

Source Pub. : https://doi.org/10.1103/PhysRevMaterials.4.093802

# Configurations : 3,787

# Atoms : 45,641

# Elements : 1

Methods : DFT-PBE

Software : VASP

Downloads : 24

solute_strengthening_of_prism_edge_locations_in_Mg_alloys

Download Original Data Files 303.2 MB

Download Dataset Parquet Files 562.9 KB

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Description :

This dataset includes Mg and Mg-Zn alloy structures with solute atoms at the prism edge locations. The dataset was created to study the strengthening ...

Authors :

Masoud Rahbar Niazi, W. A Curtin

Elements :

Mg, Zn

Source Data : https://doi.org/10.24435/materialscloud:1e-c7

Source Pub. : http://doi.org/10.1016/j.euromechsol.2023.105128

# Configurations : 94

# Atoms : 28,615

# Elements : 2

Methods : DFT-PBE

Software : VASP

Downloads : 23

DFT_polymorphs_PNAS_2022_PBE0_MBD_benzene_validation

Download Original Data Files 152.5 KB

Download Dataset Parquet Files 368.9 KB

Download Dataset XYZ Files 157.6 KB

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Description :

Benzene validation PBE0-MBD dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid,...

Authors :

Venkat Kapil, Edgar A. Engel

Elements :

C, H

Source Data : https://doi.org/10.24435/materialscloud:vp-jf

Source Pub. : https://doi.org/10.1073/pnas.2111769119

Other Links :

https://github.com/venkatkapil24/data_molecular_fluctuations

# Configurations : 200

# Atoms : 6,072

# Elements : 2

Methods : DFT-PBE+TS

Software : Quantum ESPRESSO v6.3

Downloads : 23

BOTnet_ACAC_2022_train_600K_MD

Download Original Data Files 222.5 KB

Download Dataset Parquet Files 568.3 KB

Download Dataset XYZ Files 231.6 KB

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Description :

500 decorrelated geometries sampled from 600 K xTB MD run. Acetylacetone dataset generated from a long molecular dynamics simulation at 300 K using a ...

Authors :

Ilyes Batatia, Simon Batzner, Dávid Péter Kovács, ...

Elements :

C, H, O

Source Data : https://github.com/davkovacs/BOTNet-datasets

Source Pub. : https://doi.org/10.1038/s42256-024-00956-x

Other Links :

https://doi.org/10.48550/arXiv.2205.06643

# Configurations : 500

# Atoms : 7,500

# Elements : 3

Methods : DFT-PBE+D3

Software : ORCA 5.0

Downloads : 23

OMat24_validation_rattled_relax

Download Original Data Files 117.1 MB

Download Dataset Parquet Files 71.5 MB

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Description :

The rattled-relax validation split of OMat24 (Open Materials 2024). OMat24 is a large-scale open dataset of density functional theory (DFT) calculatio...

Authors :

Luis Barroso-Luque, Muhammed Shuaibi, Xiang Fu, Br...

Elements :

Ac, Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl...

Source Data : https://fair-chem.github.io/inorganic_materials/datasets/omat24.html

Source Pub. : https://doi.org/10.48550/arXiv.2410.12771

Other Links :

https://doi.org/10.1002/adma.202210788 https://huggingface.co/datasets/fairchem/OMAT24

# Configurations : 91,043

# Atoms : 764,266

# Elements : 84

Methods : DFT-PBE+U

Software : VASP

Downloads : 23

LiGePS_SSE_PBE

Download Original Data Files 48.5 MB

Download Dataset Parquet Files 38.7 MB

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Description :

Approximately 6,500 configurations of Li10GeP2S12, based on crystal structures from the Materials Project database, material ID mp-696129. One of two ...

Authors :

Jianxing Huang, Linfeng Zhang, Han Wang, Jinbao Zh...

Elements :

Ge, Li, P, S

Source Data : https://www.aissquare.com/datasets/detail?pageType=datasets&name=LiGePS-SSE-PBE

Source Pub. : https://doi.org/10.1063/5.0041849

# Configurations : 6,549

# Atoms : 1,478,600

# Elements : 4

Methods : DFT-PBE

Software : VASP 5.4.4

Downloads : 23

WS22_acrolein

Download Original Data Files 42.3 MB

Download Dataset Parquet Files 91.7 MB

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Description :

Configurations of acrolein from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geomet...

Authors :

Max Pinheiro Jr, Shuang Zhang, Pavlo O. Dral, Mari...

Elements :

C, H, O

Source Data : https://doi.org/10.5281/zenodo.7032333

Source Pub. : https://doi.org/10.1038/s41597-023-01998-3

# Configurations : 119,993

# Atoms : 959,944

# Elements : 3

Methods : DFT-PBE0

Software : Gaussian 09

Downloads : 23

OMat24_train_rattled_500_subsampled

Download Original Data Files 6.7 GB

Download Dataset Parquet Files 4.1 GB

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Description :

The rattled-500-subsampled training split of OMat24 (Open Materials 2024). OMat24 is a large-scale open dataset of density functional theory (DFT) cal...

Authors :

Luis Barroso-Luque, Muhammed Shuaibi, Xiang Fu, Br...

Elements :

Ac, Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce...

Source Data : https://fair-chem.github.io/inorganic_materials/datasets/omat24.html

Source Pub. : https://doi.org/10.48550/arXiv.2410.12771

Other Links :

https://doi.org/10.1002/adma.202210788 https://huggingface.co/datasets/fairchem/OMAT24

# Configurations : 3,975,399

# Atoms : 56,846,329

# Elements : 89

Methods : DFT-PBE+U

Software : VASP

Downloads : 23

ANI-2x-B973c-def2mTZVP

Download Original Data Files 4.9 GB

Download Dataset Parquet Files 13.3 GB

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Description :

ANI-2x-B973c-def2mTZVP is a portion of the ANI-2x dataset, which includes DFT-calculated energies for structures from 2 to 63 atoms in size containing...

Authors :

Kate Huddleston, Roman Zubatyuk, Justin Smith, Adr...

Elements :

C, Cl, F, H, N, O, S

Source Data : https://doi.org/10.5281/zenodo.10108942

Source Pub. : https://doi.org/10.1021/acs.jctc.0c00121

# Configurations : 9,642,825

# Atoms : 146,644,476

# Elements : 7

Methods : DFT-B973c

Software : ORCA 4.2.1

Downloads : 23

CGM-MLP_natcomm2023_screening_deposited-carbon@Cu_train

Download Original Data Files 6.6 MB

Download Dataset Parquet Files 9.1 MB

Download Dataset XYZ Files 6.6 MB

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Description :

1090 structures uniformly selected from the MD/tfMC simulation during the training process of CGM-MLPs. This dataset was one of the datasets used in t...

Authors :

Di Zhang, Peiyun Yi, Xinmin Lai, Linfa Peng, Hao L...

Elements :

C, Cu

Source Data : https://github.com/sjtudizhang/CGM-MLP

Source Pub. : https://doi.org/10.1038/s41467-023-44525-z

# Configurations : 1,091

# Atoms : 362,898

# Elements : 2

Methods : DFT-PBE+D3

Software : CP2K

Downloads : 23

W_PRB2019

Download Original Data Files 33.6 MB

Download Dataset Parquet Files 3.2 MB

Download Dataset XYZ Files 1.3 MB

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Description :

This dataset was originally designed to fit a GAP potential with a specific focus on properties relevant for simulations of radiation-induced collisio...

Authors :

Jesper Byggmästar, Ali Hamedani, Kai Nordlund, Fly...

Elements :

Source Data : https://gitlab.com/acclab/gap-data/-/tree/master/W/2019-05-24

Source Pub. : https://doi.org/10.1103/PhysRevB.100.144105

# Configurations : 3,528

# Atoms : 42,068

# Elements : 1

Methods : DFT-PBE

Software : VASP

Downloads : 23

23-Single-Element-DNPs_RSCDD_2023-Re

Download Original Data Files 30.6 MB

Download Dataset Parquet Files 4.6 MB

Download Dataset XYZ Files 3.2 MB

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Description :

Configurations of Re from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purp...

Authors :

Christopher M. Andolina, Wissam A. Saidi

Elements :

Source Data : https://github.com/saidigroup/23-Single-Element-DNPs

Source Pub. : https://doi.org/10.1039/D3DD00046J

# Configurations : 5,011

# Atoms : 100,839

# Elements : 1

Methods : DFT-PBE

Software : VASP

Downloads : 23

DFT_polymorphs_PNAS_2022_PBE_TS_succinic_acid_train

Download Original Data Files 22.4 MB

Download Dataset Parquet Files 38.1 MB

Download Dataset XYZ Files 23.6 MB

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Description :

Succinic acid training PBE-TS dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic aci...

Authors :

Venkat Kapil, Edgar A. Engel

Elements :

C, H, O

Source Data : https://doi.org/10.24435/materialscloud:vp-jf

Source Pub. : https://doi.org/10.1073/pnas.2111769119

Other Links :

https://github.com/venkatkapil24/data_molecular_fluctuations

# Configurations : 29,211

# Atoms : 817,908

# Elements : 3

Methods : DFT-PBE+TS

Software : Quantum ESPRESSO v6.3

Downloads : 23

V_PRM2019

Download Original Data Files 15.6 MB

Download Dataset Parquet Files 3.6 MB

Download Dataset XYZ Files 1.5 MB

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Description :

This dataset was designed to enable machine-learning of V elastic, thermal, and defect properties, as well as surface energetics, melting, and the str...

Authors :

Jesper Byggmästar, Kai Nordlund, Flyura Djurabekov...

Elements :

Source Data : https://gitlab.com/acclab/gap-data/-/tree/master

Source Pub. : https://doi.org/10.1103/PhysRevMaterials.4.093802

# Configurations : 3,801

# Atoms : 46,454

# Elements : 1

Methods : DFT-PBE

Software : VASP

Downloads : 23

COLL_validation

Download Original Data Files 3.1 MB

Download Dataset Parquet Files 7.8 MB

Download Dataset XYZ Files 3.3 MB

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Description :

Validation set from COLL. Consists of configurations taken from molecular collisions of different small organic molecules. Energies and forces for 140...

Authors :

Johannes Gasteiger, Shankari Giri, Johannes T. Mar...

Elements :

C, H, O

Source Data : https://doi.org/10.6084/m9.figshare.13289165.v1

Source Pub. : https://doi.org/10.48550/arXiv.2011.14115

# Configurations : 9,999

# Atoms : 101,829

# Elements : 3

Methods : DFT-revPBE+D3

Software : ORCA

Downloads : 23

xxMD-DFT_train

Download Original Data Files 20.3 MB

Download Dataset Parquet Files 48.1 MB

Download Dataset XYZ Files 24.1 MB

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Description :

Training dataset from xxMD-DFT. The xxMD (Extended Excited-state Molecular Dynamics) dataset is a comprehensive collection of non-adiabatic trajectori...

Authors :

Zihan Pengmei, Yinan Shu, Junyu Liu

Elements :

C, H, N, O, S

Source Data : https://github.com/zpengmei/xxMD

Source Pub. : https://doi.org/10.1038/s41597-024-03019-3

Other Links :

https://doi.org/10.48550/arXiv.2308.11155

# Configurations : 43,385

# Atoms : 807,298

# Elements : 5

Methods : DFT-M06

Software : Psi4

Downloads : 23

Au-PBE_MSMSE_2021

Download Original Data Files 22.9 MB

Download Dataset Parquet Files 15.6 MB

Download Dataset XYZ Files 8.1 MB

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Description :

Approximately 20,000 configurations of Au used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential.

Authors :

Yinan Wang, Xiaoyang Wang, Linfeng Zhang, Ben Xu, ...

Elements :

Source Data : https://www.aissquare.com/datasets/detail?pageType=datasets&name=Au-PBE

Source Pub. : https://doi.org/10.1088/1361-651X/ac4002

Other Links :

https://doi.org/10.48550/arXiv.2108.06232

# Configurations : 9,754

# Atoms : 161,580

# Elements : 1

Methods : DFT-PBE+D3

Software : VASP, DP-GEN

Downloads : 23

Si_Al_Ti_Seko_PRB_2019_train

Download Original Data Files 2.8 GB

Download Dataset Parquet Files 94.3 MB

Download Dataset XYZ Files 56.9 MB

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Description :

Test sets from Si_Al_Ti_Seko_PRB_2019. This dataset is compiled of 10,000 selected structures from the ICSD, divided into training and test sets. The ...

Authors :

Atsuto Seko, Atsushi Togo, Isao Tanaka

Elements :

Al, Si, Ti

Source Pub. : https://doi.org/10.1103/PhysRevB.99.214108

Other Links :

https://doi.org/10.1063/5.0129045 https://sekocha.github.io/

# Configurations : 36,152

# Atoms : 1,774,526

# Elements : 3

Methods : DFT-PBE

Software : VASP

Downloads : 23

HME21_train

Download Original Data Files 16.3 MB

Download Dataset Parquet Files 30.4 MB

Download Dataset XYZ Files 16.9 MB

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Description :

The training set from HME21. The high-temperature multi-element 2021 (HME21) dataset comprises approximately 25,000 configurations, including 37 elem...

Authors :

So Takamoto, Chikashi Shinagawa, Daisuke Motoki, K...

Elements :

Ag, Al, Au, Ba, C, Ca, Cl, Co, Cr, Cu, F, Fe, H, In, Ir,...

Source Data : https://doi.org/10.6084/m9.figshare.19658538.v2

Source Pub. : https://doi.org/10.1038/s41467-022-30687-9

# Configurations : 19,954

# Atoms : 554,986

# Elements : 37

Methods : DFT-PBE

Software : VASP 5.4.4

Downloads : 23

CA-9_RR_validation

Download Original Data Files 9.7 MB

Download Dataset Parquet Files 11.7 MB

Download Dataset XYZ Files 6.8 MB

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Description :

Random-random configurations from CA-9 dataset used during validation step for NNP_RR potential. CA-9 consists of configurations of carbon with curate...

Authors :

Daniel Hedman, Tom Rothe, Gustav Johansson, Fredri...

Elements :

Source Data : https://doi.org/10.24435/materialscloud:6h-yj

Source Pub. : https://doi.org/10.1016/j.cartre.2021.100027

# Configurations : 4,001

# Atoms : 218,129

# Elements : 1

Methods : DFT-PBE

Software : VASP

Downloads : 23

water_and_Cu+_synergy_in_selective_CO2_hydrogenation_to_methanol_over_Cu/MgO_catalysts

Download Original Data Files 77.0 MB

Download Dataset Parquet Files 23.3 MB

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Description :

This dataset was created to investigate the role of surface water and hydroxyl groups in facilitating spontaneous CO₂ activation at Cu⁺ sites and the ...

Authors :

Estefanía Fernández Villanueva, Pablo Germán Luste...

Elements :

C, Cu, H, Mg, O

Source Data : https://doi.org/10.24435/materialscloud:tz-pn

Source Pub. : https://doi.org/10.1021/jacs.3c10685

# Configurations : 14,955

# Atoms : 1,043,206

# Elements : 5

Methods : DFT-PBE+D3

Software : VASP 6.3.0

Downloads : 23

JARVIS_OMDB

Download Original Data Files 15.5 MB

Download Dataset Parquet Files 27.4 MB

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Description :

The JARVIS_OMDB dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contains configur...

Authors :

Bart Olsthoorn, R. Matthias Geilhufe, Stanislav S....

Elements :

Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Cl, Co, Cr...

Source Data : https://ndownloader.figshare.com/files/28501761

Source Pub. : https://doi.org/10.1002/qute.201900023

Other Links :

https://jarvis.nist.gov/

# Configurations : 12,497

# Atoms : 1,061,362

# Elements : 65

Methods : DFT-PBE

Software : VASP

Downloads : 23

W_LML-retrain_bulk_MD_test

Download Original Data Files 11.5 KB

Download Dataset Parquet Files 102.1 KB

Download Dataset XYZ Files 26.6 KB

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Description :

Test set from W_LML-retrain dataset, containing bulk tungsten calculations. The W_LML-retrain dataset contains DFT calculations used in testing a line...

Authors :

Berk Onat, Christoph Ortner, James R. Kermode

Elements :

Source Data : https://github.com/marseille-matmol/LML-retrain

Source Pub. : https://doi.org/10.1016/j.actamat.2023.118734

# Configurations : 8

# Atoms : 1,996

# Elements : 1

Methods : DFT-PBE

Software : VASP

Downloads : 22

discrepencies_and_error_metrics_NPJ_2023_vacancy_re_testing_set

Download Original Data Files 397.4 KB

Download Dataset Parquet Files 923.1 KB

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Description :

Structures from discrepencies_and_error_metrics_NPJ_2023 test set; these include a single migrating vacancy. The full discrepencies_and_error_metrics_...

Authors :

Yunsheng Liu, Xingfeng He, Yifei Mo

Elements :

Source Data : https://github.com/mogroupumd/Silicon_MLIP_datasets

Source Pub. : https://doi.org/10.1038/s41524-023-01123-3

# Configurations : 100

# Atoms : 6,300

# Elements : 1

Methods : DFT-PBE

Software : VASP 5.4.4

Downloads : 22

Cationic_phenoxyimine_complexes_of_yttrium

Download Original Data Files 128.5 KB

Download Dataset Parquet Files 312.4 KB

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Description :

This dataset contains DFT calculations that were carried out in conjunction with experimental investigation of a cationic phenoxyimine yttrium complex...

Authors :

Alexis D. Oswald, Ludmilla Verrieux, Pierre-Alain ...

Elements :

Al, B, C, F, H, N, O, Si, Y

Source Data : https://pubs.acs.org/doi/suppl/10.1021/acs.organomet.2c00238/suppl_file/om2c00238_si_001.xyz

Source Pub. : https://doi.org/10.1021/acs.organomet.2c00238

# Configurations : 109

# Atoms : 9,074

# Elements : 9

Methods : DFT-B3PW91+D3(BJ)

Software : Gaussian 09

Downloads : 22

discrepencies_and_error_metrics_NPJ_2023_vacancy_enhanced_training_set

Download Original Data Files 250.5 KB

Download Dataset Parquet Files 724.8 KB

Download Dataset XYZ Files 323.8 KB

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Description :

Structures from discrepencies_and_error_metrics_NPJ_2023 training set; includes some structures with vacancies. The full discrepencies_and_error_metri...

Authors :

Yunsheng Liu, Xingfeng He, Yifei Mo

Elements :

Source Data : https://github.com/mogroupumd/Silicon_MLIP_datasets

Source Pub. : https://doi.org/10.1038/s41524-023-01123-3

# Configurations : 218

# Atoms : 13,389

# Elements : 1

Methods : DFT-PBE

Software : VASP 5.4.4

Downloads : 22

JARVIS_AGRA_COOH

Download Original Data Files 247.4 KB

Download Dataset Parquet Files 398.5 KB

Download Dataset XYZ Files 131.5 KB

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Description :

The JARVIS_AGRA_COOH dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This dataset contains...

Authors :

Zhi Wen Chen, Zachary Gariepy, Lixin Chen, Xue Yao...

Elements :

C, Co, Cu, Fe, H, Mo, Ni, O

Source Data : https://figshare.com/ndownloader/files/41923284

Source Pub. : https://doi.org/10.1021/acscatal.2c03675

Other Links :

https://github.com/Feugmo-Group/AGRA https://jarvis.nist.gov/ https://doi.org/10.1063/5.0140487

# Configurations : 280

# Atoms : 19,040

# Elements : 8

Methods : DFT-PBE

Software : VASP

Downloads : 22

JARVIS_AGRA_OH

Download Original Data Files 243.0 KB

Download Dataset Parquet Files 703.3 KB

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Description :

The JARVIS_AGRA_OH dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This dataset contains d...

Authors :

Thomas A.A. Batchelor, Jack K. Pedersen, Simon H. ...

Elements :

H, Ir, O, Pd, Pt, Rh, Ru

Source Data : https://figshare.com/ndownloader/files/41923284

Source Pub. : https://doi.org/10.1016/j.joule.2018.12.015

Other Links :

https://github.com/Feugmo-Group/AGRA https://jarvis.nist.gov/ https://doi.org/10.1063/5.0140487

# Configurations : 877

# Atoms : 15,786

# Elements : 7

Methods : DFT-rPBE

Software : GPAW

Downloads : 22

sGDML_Ethanol_ccsdt_NC2018_train

Download Original Data Files 383.8 KB

Download Dataset Parquet Files 790.3 KB

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Description :

The train set of a train/test pair from the ethanol dataset from sGDML. To create the coupled cluster datasets, the data used for training the models ...

Authors :

Stefan Chmiela, Huziel E. Sauceda, Klaus-Robert Mü...

Elements :

C, H, O

Source Data : http://sgdml.org/

Source Pub. : https://doi.org/10.1038/s41467-018-06169-2

# Configurations : 998

# Atoms : 8,982

# Elements : 3

Methods : CCSD(T)

Software : Psi4

Downloads : 22

CGM-MLP_natcomm2023_GAP_20

Download Original Data Files 10.1 MB

Download Dataset Parquet Files 16.1 MB

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Description :

Carbon_GAP_20 dataset from CGM-MLP_natcomm2023. This dataset was one of the datasets used in training during the process of producing an active learni...

Authors :

Di Zhang, Peiyun Yi, Xinmin Lai, Linfa Peng, Hao L...

Elements :

C, Cu

Source Data : https://github.com/sjtudizhang/CGM-MLP

Source Pub. : https://doi.org/10.1038/s41467-023-44525-z

# Configurations : 6,178

# Atoms : 400,485

# Elements : 2

Methods : DFT-PBE+D3

Software : CP2K

Downloads : 22

OMat24_train_aimd_from_PBE_1000_npt

Download Original Data Files 23.4 GB

Download Dataset Parquet Files 16.1 GB

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Description :

The aimd-from-PBE-1000-npt training split of OMat24 (Open Materials 2024). OMat24 is a large-scale open dataset of density functional theory (DFT) cal...

Authors :

Luis Barroso-Luque, Muhammed Shuaibi, Xiang Fu, Br...

Elements :

Ac, Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce...

Source Data : https://fair-chem.github.io/inorganic_materials/datasets/omat24.html

Source Pub. : https://doi.org/10.48550/arXiv.2410.12771

Other Links :

https://doi.org/10.1002/adma.202210788 https://huggingface.co/datasets/fairchem/OMAT24

# Configurations : 21,269,486

# Atoms : 179,930,890

# Elements : 89

Methods : DFT-PBE+U

Software : VASP

Downloads : 22

HO_LiMoNiTi_NPJCM_2020_bulk_water_validation

Download Original Data Files 11.6 MB

Download Dataset Parquet Files 19.2 MB

Download Dataset XYZ Files 12.6 MB

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Description :

Validation configurations of bulk water from HO_LiMoNiTi_NPJCM_2020 used in the training of an ANN, whereby total energy is extrapolated by a Taylor e...

Authors :

April M. Cooper, Johannes Kästner, Alexander Urban...

Elements :

H, O

Source Data : https://doi.org/10.24435/materialscloud:2020.0037/v1

Source Pub. : https://doi.org/10.1038/s41524-020-0323-8

# Configurations : 2,112

# Atoms : 405,504

# Elements : 2

Methods : DFT-revPBE+D3

Software : VASP

Downloads : 22

local_polarization_in_oxygen-deficient_LaMnO3_PRR2020

Download Original Data Files 1.6 GB

Download Dataset Parquet Files 8.5 MB

Download Dataset XYZ Files 4.2 MB

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Description :

This dataset contains structural calculations of LaMnO3 carried out in Quantum ESPRESSO at the DFT-PBEsol+U level of theory. The dataset was built to ...

Authors :

Chiara Ricca, Nicolas Niederhauser, Ulrich Aschaue...

Elements :

Ba, La, Mn, O, Ti

Source Data : https://doi.org/10.24435/materialscloud:m9-9d

Source Pub. : http://doi.org/10.1103/PhysRevResearch.2.042040

# Configurations : 4,513

# Atoms : 174,298

# Elements : 5

Methods : DFT-PBE+U

Software : Quantum ESPRESSO

Downloads : 22

23-Single-Element-DNPs_RSCDD_2023-Ge

Download Original Data Files 26.4 MB

Download Dataset Parquet Files 6.0 MB

Download Dataset XYZ Files 5.1 MB

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Description :

Configurations of Ge from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purp...

Authors :

Christopher M. Andolina, Wissam A. Saidi

Elements :

Source Data : https://github.com/saidigroup/23-Single-Element-DNPs

Source Pub. : https://doi.org/10.1039/D3DD00046J

# Configurations : 2,810

# Atoms : 188,884

# Elements : 1

Methods : DFT-PBE

Software : VASP

Downloads : 22

stable_and_metastable_phases_in_sputtered_CuInS2

Download Original Data Files 412.0 MB

Download Dataset Parquet Files 3.3 MB

Download Dataset XYZ Files 1.7 MB

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Description :

The chalcopyrite Cu(In,Ga)S2 has gained renewed interest in recent years due to its potential application in tandem solar cells. In this contribution,...

Authors :

Jes Larsen, Kostiantyn Sopiha, Clas Persson, Charl...

Elements :

Cu, In, Na, S

Source Data : https://doi.org/10.24435/materialscloud:5n-1e

Source Pub. : http://doi.org/https://doi.org/10.1002/advs.202200848

# Configurations : 3,103

# Atoms : 117,852

# Elements : 4

Methods : DFT-PBE

Software : VASP

Downloads : 22

Ta_PRM2019

Download Original Data Files 15.6 MB

Download Dataset Parquet Files 3.5 MB

Download Dataset XYZ Files 1.5 MB

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Description :

This dataset was designed to enable machine-learning of Ta elastic, thermal, and defect properties, as well as surface energetics, melting, and the st...

Authors :

Jesper Byggmästar, Kai Nordlund, Flyura Djurabekov...

Elements :

Source Data : https://gitlab.com/acclab/gap-data/-/tree/master

Source Pub. : https://doi.org/10.1103/PhysRevMaterials.4.093802

# Configurations : 3,773

# Atoms : 45,385

# Elements : 1

Methods : DFT-PBE

Software : VASP

Downloads : 22

PWMLFF_feature_comparison_NPJ2023

Download Original Data Files 122.8 MB

Download Dataset Parquet Files 50.3 MB

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Description :

Partial dataset for "Accuracy evaluation of different machine learning force field features". The included data is limited to that hosted directly on ...

Authors :

Ting Han, Jie Li, Liping Liu, Fengyu Li, Lin-Wang ...

Elements :

C, H, Mg, Ni, O, Si

Source Data : https://github.com/LonxunQuantum/PWMLFF_library/tree/main

Source Pub. : https://www.doi.org/10.1088/1367-2630/acf2bb

# Configurations : 17,255

# Atoms : 918,240

# Elements : 6

Methods : DFT-PBE

Software : PWmat

Downloads : 22

TSFF_PLOS_2022

Download Original Data Files 294.4 KB

Download Dataset Parquet Files 15.7 KB

Download Dataset XYZ Files 3.1 KB

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Description :

One configuration of an enzyme: training data for a quantum-guided molecular mechanics model.

Authors :

Taylor R. Quinn, Himani N. Patel, Kevin H. Koh, Br...

Elements :

C, H, N, O, S

Source Data : https://doi.org/10.1371/journal.pone.0264960.s001

Source Pub. : https://doi.org/10.1371/journal.pone.0264960

# Configurations : 1

# Atoms : 117

# Elements : 5

Methods : DFT-RM06

Software : Gaussian 09

Downloads : 21

Yttrium-catalyzed_benzylic_C-H_alkylations_of_alkylpyridines_with_olefins

Download Original Data Files 48.2 KB

Download Dataset Parquet Files 118.1 KB

Download Dataset XYZ Files 43.0 KB

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Description :

This data was assembled to investigate rare-earth-catalyzed benzylic C(sp3)-H addition of pyridines to olefins. All calculations were performed with t...

Authors :

Guangli Zhou, Gen Luo, Xiaohui Kang, Zhaomin Hou, ...

Elements :

C, H, N, Y

Source Data : https://doi.org/10.1021/acs.organomet.8b00397.s002

Source Pub. : https://doi.org/10.1021/acs.organomet.8b00397

# Configurations : 58

# Atoms : 3,514

# Elements : 4

Methods : DFT-M06-L

Software : Gaussian 09

Downloads : 21

DFT_polymorphs_PNAS_2022_PBE0_MBD_glycine_test

Download Original Data Files 163.4 KB

Download Dataset Parquet Files 402.5 KB

Download Dataset XYZ Files 171.2 KB

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Description :

Glycine test PBE0-MBD dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, and g...

Authors :

Venkat Kapil, Edgar A. Engel

Elements :

C, H, N, O

Source Data : https://doi.org/10.24435/materialscloud:vp-jf

Source Pub. : https://doi.org/10.1073/pnas.2111769119

Other Links :

https://github.com/venkatkapil24/data_molecular_fluctuations

# Configurations : 200

# Atoms : 6,880

# Elements : 4

Methods : DFT-PBE+TS

Software : Quantum ESPRESSO v6.3

Downloads : 21

datasets_for_magnetic_MTP_NatSR2024_verification

Download Original Data Files 116.5 KB

Download Dataset Parquet Files 334.8 KB

Download Dataset XYZ Files 117.9 KB

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Description :

This is the verification dataset (see companion training dataset: datasets_for_magnetic_MTP_NatSR2024_training) used in training a magnetic multi-comp...

Authors :

Alexey S. Kotykhov, Konstantin Gubaev, Max Hodapp,...

Elements :

Al, Fe

Source Data : https://gitlab.com/ivannovikov/datasets_for_magnetic_MTP

Source Pub. : https://doi.org/10.1038/s41598-023-46951-x

# Configurations : 210

# Atoms : 3,360

# Elements : 2

Methods : DFT-PBE

Software : ABINIT

Downloads : 21

MISPR

Download Original Data Files 1.7 MB

Download Dataset Parquet Files 361.3 KB

Download Dataset XYZ Files 122.9 KB

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Description :

Example dataset for MISPR (Materials Informatics for Structure-Property Relationships) materials science simulation software, with DFT-calculated conf...

Authors :

Rasha Atwi, Matthew Bliss, Maxim Makeev, Nav Nidhi...

Elements :

C, Cl, F, H, N, O, P, S, Si

Source Data : https://doi.org/10.1038/s41598-022-20009-w

Source Pub. : https://github.com/rashatwi/mispr-dataset

# Configurations : 503

# Atoms : 8,996

# Elements : 9

Methods : DFT-ωB97X, DFT-B3LYP

Software : Gaussian 16

Downloads : 21

CuPd_CMS2019

Download Original Data Files 9.7 MB

Download Dataset Parquet Files 281.0 KB

Download Dataset XYZ Files 95.3 KB

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Description :

This dataset was generated using the following active learning scheme: 1) candidate structures were relaxed by a partially-trained MTP model, 2) struc...

Authors :

Konstantin Gubaev, Evgeny V. Podryabinkin, Gus L.W...

Elements :

Cu, Pd

Source Data : https://gitlab.com/kgubaev/accelerating-high-throughput-searches-for-new-alloys-with-active-learning-data

Source Pub. : https://doi.org/10.1016/j.commatsci.2018.09.031

# Configurations : 522

# Atoms : 2,450

# Elements : 2

Methods : DFT-undefined

Software : VASP

Downloads : 21

C7H10O2

Download Original Data Files 4.2 MB

Download Dataset Parquet Files 5.2 MB

Download Dataset XYZ Files 1.9 MB

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Description :

6095 isomers of C7O2H10. Energetics were calculated at the G4MP2 level of theory.

Authors :

Raghunathan Ramakrishnan, Pavlo Dral, Matthias Rup...

Elements :

C, H, O

Source Data : https://doi.org/10.6084/m9.figshare.c.978904.v5

Source Pub. : https://doi.org/10.1038/sdata.2014.22

# Configurations : 6,094

# Atoms : 115,786

# Elements : 3

Methods : G4MP2

Software : Gaussian 09

Downloads : 21

a-AlOx_JCP_2020

Download Original Data Files 143.5 MB

Download Dataset Parquet Files 153.8 MB

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Description :

This dataset was used for the training of an MLIP for amorphous alumina (a-AlOx). Two configurations sets correspond to i) the actual training data an...

Authors :

Wenwen Li, Yasunobu Ando, Satoshi Watanabe

Elements :

Al, O

Source Data : https://doi.org/10.24435/materialscloud:y1-zd

Source Pub. : https://doi.org/10.1063/5.0026289

# Configurations : 123,560

# Atoms : 4,541,194

# Elements : 2

Methods : DFT-PBE

Software : VASP

Downloads : 21

Materials_Project

Download Original Data Files 5.4 GB

Download Dataset Parquet Files 10.6 GB

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Description :

Configurations from the Materials Project database: an online resource with the goal of computing properties of all inorganic materials.

Authors :

Anubhav Jain, Shyue Ping Ong, Geoffroy Hautier, We...

Elements :

Ac, Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce...

Source Data : https://materialsproject.org

Source Pub. : https://doi.org/10.1063/1.4812323

# Configurations : 6,125,462

# Atoms : 194,446,050

# Elements : 89

Methods : DFT-R2SCAN, DFT-PBEsol, DFT-SCAN, DFT-GGA+U, DFT-GGA

Software : VASP

Downloads : 21

Alexandria_geometry_optimization_paths_PBE_2D

Download Original Data Files 5.8 GB

Download Dataset Parquet Files 9.1 GB

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Description :

The Alexandria Materials Database contains theoretical crystal structures in 1D, 2D and 3D discovered by machine learning approaches using DFT with PB...

Authors :

Jonathan Schmidt, Noah Hoffmann, Hai-Chen Wang, Pe...

Elements :

Ac, Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl...

Source Data : https://alexandria.icams.rub.de/

Source Pub. : https://doi.org/10.1002/adma.202210788

# Configurations : 11,742,482

# Atoms : 118,265,549

# Elements : 84

Methods : DFT-PBE

Software : VASP

Downloads : 21

3BPA_test_600K

Download Original Data Files 1.7 MB

Download Dataset Parquet Files 3.9 MB

Download Dataset XYZ Files 1.7 MB

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Description :

Test configurations with MD simulations performed at 600K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force f...

Authors :

Dávid Péter Kovács, Cas van der Oord, Jiri Kucera,...

Elements :

C, H, N, O

Source Data : https://doi.org/10.1021/acs.jctc.1c00647

Source Pub. : https://doi.org/10.1021/acs.jctc.1c00647

# Configurations : 2,138

# Atoms : 57,726

# Elements : 4

Methods : DFT-ωB97X

Software : ORCA

Downloads : 21

MoNbTaVW_PRB2021

Download Original Data Files 3.5 MB

Download Dataset Parquet Files 6.5 MB

Download Dataset XYZ Files 3.6 MB

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Description :

This dataset was originally designed to fit a GAP model for the Mo-Nb-Ta-V-W quinary system that was used to study segregation and defects in the body...

Authors :

Jesper Byggmästar, Kai Nordlund, Flyura Djurabekov...

Elements :

Mo, Nb, Ta, V, W

Source Data : https://doi.org/10.23729/1b845398-5291-4447-b417-1345acdd2eae

Source Pub. : https://doi.org/10.1103/PhysRevB.104.104101

# Configurations : 2,329

# Atoms : 127,913

# Elements : 5

Methods : DFT-PBE

Software : VASP

Downloads : 21

3BPA_test_dih_beta180

Download Original Data Files 1.1 MB

Download Dataset Parquet Files 3.6 MB

Download Dataset XYZ Files 1.2 MB

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Description :

Test configurations with fixed value for dihedral beta in alpha-gamma plane of 180 degreesfrom 3BPA dataset. Used to showcase the performance of line...

Authors :

Dávid Péter Kovács, Cas van der Oord, Jiri Kucera,...

Elements :

C, H, N, O

Source Data : https://doi.org/10.1021/acs.jctc.1c00647

Source Pub. : https://doi.org/10.1021/acs.jctc.1c00647

# Configurations : 2,350

# Atoms : 63,450

# Elements : 4

Methods : DFT-ωB97X

Software : ORCA

Downloads : 21

CGM-MLP_natcomm2023_Cu-C-O_deposition

Download Original Data Files 7.3 MB

Download Dataset Parquet Files 11.2 MB

Download Dataset XYZ Files 7.6 MB

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Description :

Training simulations from CGM-MLP_natcomm2023 of carbon deposition on a Cu surface. This appears similar to CGM-MLP_natcomm2023_CU-C_deposition, as th...

Authors :

Di Zhang, Peiyun Yi, Xinmin Lai, Linfa Peng, Hao L...

Elements :

C, Cu

Source Data : https://github.com/sjtudizhang/CGM-MLP

Source Pub. : https://doi.org/10.1038/s41467-023-44525-z

# Configurations : 1,693

# Atoms : 326,182

# Elements : 2

Methods : DFT-PBE+D3

Software : CP2K

Downloads : 21

23-Single-Element-DNPs_RSCDD_2023-Au

Download Original Data Files 13.6 MB

Download Dataset Parquet Files 3.9 MB

Download Dataset XYZ Files 2.6 MB

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Description :

Configurations of Au from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purp...

Authors :

Christopher M. Andolina, Wissam A. Saidi

Elements :

Source Data : https://github.com/saidigroup/23-Single-Element-DNPs

Source Pub. : https://doi.org/10.1039/D3DD00046J

# Configurations : 3,585

# Atoms : 89,006

# Elements : 1

Methods : DFT-PBE

Software : VASP

Downloads : 21

HME21_test

Download Original Data Files 2.1 MB

Download Dataset Parquet Files 4.3 MB

Download Dataset XYZ Files 2.1 MB

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Description :

The test set from HME21. The high-temperature multi-element 2021 (HME21) dataset comprises approximately 25,000 configurations, including 37 elements...

Authors :

So Takamoto, Chikashi Shinagawa, Daisuke Motoki, K...

Elements :

Ag, Al, Au, Ba, C, Ca, Cl, Co, Cr, Cu, F, Fe, H, In, Ir,...

Source Data : https://doi.org/10.6084/m9.figshare.19658538.v2

Source Pub. : https://doi.org/10.1038/s41467-022-30687-9

# Configurations : 2,495

# Atoms : 69,572

# Elements : 37

Methods : DFT-PBE

Software : VASP 5.4.4

Downloads : 21

FitSNAP_Fe_NPJ_2021

Download Original Data Files 2.1 MB

Download Dataset Parquet Files 3.8 MB

Download Dataset XYZ Files 1.2 MB

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Description :

About 2,500 configurations of alpha-Fe used in the training and testing of a ML model with the goal of building magneto-elastic machine-learning inter...

Authors :

Svetoslav Nikolov, Mitchell A. Wood, Attila Cangi,...

Elements :

Source Data : https://github.com/FitSNAP

Source Pub. : https://doi.org/10.1038/s41524-021-00617-2

# Configurations : 2,157

# Atoms : 44,480

# Elements : 1

Methods : DFT-PBE

Software : VASP

Downloads : 21

PtNi_alloy_NPJ2022

Download Original Data Files 37.3 MB

Download Dataset Parquet Files 40.7 MB

Download Dataset XYZ Files 25.3 MB

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Description :

DFT dataset consisting of 6828 resampled Pt-Ni alloys used for training an NNP. The energy and forces of each structure in the resampled database are ...

Authors :

Shuang Han, Giovanni Barcaro, Alessandro Fortunell...

Elements :

Ni, Pt

Source Data : https://zenodo.org/record/5645281#.Y2CPkeTMJEa

Source Pub. : https://doi.org/10.1038/s41524-022-00807-6

# Configurations : 6,820

# Atoms : 1,072,856

# Elements : 2

Methods : DFT-rPBE

Software : VASP

Downloads : 21

Mo_PRM2019

Download Original Data Files 15.6 MB

Download Dataset Parquet Files 3.6 MB

Download Dataset XYZ Files 1.5 MB

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Description :

This dataset was designed to enable machine learning of Mo elastic, thermal, and defect properties, as well as surface energetics, melting, and the st...

Authors :

Jesper Byggmästar, Kai Nordlund, Flyura Djurabekov...

Elements :

Source Data : https://gitlab.com/acclab/gap-data/-/tree/master/Mo

Source Pub. : https://doi.org/10.1103/PhysRevMaterials.4.093802

# Configurations : 3,785

# Atoms : 45,667

# Elements : 1

Methods : DFT-PBE

Software : VASP

Downloads : 21

OMat24_validation_rattled_1000_subsampled

Download Original Data Files 74.6 MB

Download Dataset Parquet Files 40.8 MB

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Description :

The rattled-1000-subsampled validation split of OMat24 (Open Materials 2024). OMat24 is a large-scale open dataset of density functional theory (DFT) ...

Authors :

Luis Barroso-Luque, Muhammed Shuaibi, Xiang Fu, Br...

Elements :

Ac, Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl...

Source Data : https://fair-chem.github.io/inorganic_materials/datasets/omat24.html

Source Pub. : https://doi.org/10.48550/arXiv.2410.12771

Other Links :

https://doi.org/10.1002/adma.202210788 https://huggingface.co/datasets/fairchem/OMAT24

# Configurations : 38,271

# Atoms : 549,832

# Elements : 87

Methods : DFT-PBE+U

Software : VASP

Downloads : 21

OMat24_validation_rattled_500_subsampled

Download Original Data Files 76.6 MB

Download Dataset Parquet Files 41.9 MB

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Description :

The rattled-500-subsampled validation split of OMat24 (Open Materials 2024). OMat24 is a large-scale open dataset of density functional theory (DFT) c...

Authors :

Luis Barroso-Luque, Muhammed Shuaibi, Xiang Fu, Br...

Elements :

Ac, Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl...

Source Data : https://fair-chem.github.io/inorganic_materials/datasets/omat24.html

Source Pub. : https://doi.org/10.48550/arXiv.2410.12771

Other Links :

https://doi.org/10.1002/adma.202210788 https://huggingface.co/datasets/fairchem/OMAT24

# Configurations : 39,464

# Atoms : 564,068

# Elements : 85

Methods : DFT-PBE+U

Software : VASP

Downloads : 21

BOTnet_ACAC_2022_isolated

Download Original Data Files 300 B

Download Dataset Parquet Files 11.6 KB

Download Dataset XYZ Files 511 B

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Description :

Energies of the isolated atoms evalauted at the reference DFT settings. Acetylacetone dataset generated from a long molecular dynamics simulation at 3...

Authors :

Ilyes Batatia, Simon Batzner, Dávid Péter Kovács, ...

Elements :

C, H, O

Source Data : https://github.com/davkovacs/BOTNet-datasets

Source Pub. : https://doi.org/10.1038/s42256-024-00956-x

Other Links :

https://doi.org/10.48550/arXiv.2205.06643

# Configurations : 3

# Atoms : 3

# Elements : 3

Methods : DFT-PBE+D3

Software : ORCA 5.0

Downloads : 20

doped_CsPbI3_energetics_test

Download Original Data Files 1.9 MB

Download Dataset Parquet Files 525.4 KB

Download Dataset XYZ Files 105.8 KB

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Description :

The test set from the doped CsPbI3 energetics dataset. This dataset was created to explore the effect of Cd and Pb substitutions on the structural sta...

Authors :

Roman A. Eremin, Innokentiy S. Humonen, Alexey A. ...

Elements :

Cd, Cs, I, Pb, Zn

Source Data : https://github.com/AIRI-Institute/doped_CsPbI3_energetics

Source Pub. : https://doi.org/10.1016/j.commatsci.2023.112672

# Configurations : 60

# Atoms : 9,600

# Elements : 5

Methods : DFT-PBE

Software : VASP

Downloads : 20

doped_CsPbI3_energetics_train_validate

Download Original Data Files 1.9 MB

Download Dataset Parquet Files 1.1 MB

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Description :

The training + validation set from the doped CsPbI3 energetics dataset. This dataset was created to explore the effect of Cd and Pb substitutions on t...

Authors :

Roman A. Eremin, Innokentiy S. Humonen, Alexey A. ...

Elements :

Cd, Cs, I, Pb, Zn

Source Data : https://github.com/AIRI-Institute/doped_CsPbI3_energetics

Source Pub. : https://doi.org/10.1016/j.commatsci.2023.112672

# Configurations : 140

# Atoms : 22,400

# Elements : 5

Methods : DFT-PBE

Software : VASP

Downloads : 20

ComBat

Download Original Data Files 106.0 KB

Download Dataset Parquet Files 186.5 KB

Download Dataset XYZ Files 63.9 KB

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Description :

DFT-optimized geometries and properties for Li-S electrolytes. These make up the Computational Database for Li-S Batteries (ComBat), calculated using ...

Authors :

Rasha Atwi, Matthew Bliss, Maxim Makeev, Nav Nidhi...

Elements :

C, F, H, Li, N, O, P, S, Si

Source Data : https://github.com/rashatwi/combat/

Source Pub. : https://doi.org/10.1038/s41598-022-20009-w

# Configurations : 174

# Atoms : 4,719

# Elements : 9

Methods : DFT-B3LYP

Software : Gaussian 16

Downloads : 20

Al_Cu_Mg_GSFE_JMPS2019

Download Original Data Files 60.6 MB

Download Dataset Parquet Files 147.9 KB

Download Dataset XYZ Files 34.9 KB

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Description :

Dataset from "Stress-dependence of generalized stacking fault energies":DFT calculations of generalized stacking fault energies (GSFE) for Al, Cu, and...

Authors :

Binglun Yin, Predrag Andric, W. A. Curtin

Elements :

Al, Cu, Mg

Source Data : https://doi.org/10.24435/materialscloud:2019.0089/v1

Source Pub. : https://doi.org/10.1016/j.jmps.2018.09.007

# Configurations : 272

# Atoms : 3,264

# Elements : 3

Methods : DFT-PBE

Software : VASP

Downloads : 20

JARVIS_TinNet_N

Download Original Data Files 11.0 KB

Download Dataset Parquet Files 144.8 KB

Download Dataset XYZ Files 14.8 KB

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Description :

The JARVIS_TinNet dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contains config...

Authors :

Shih-Han Wang, Hemanth Somarajan Pillai, Siwen Wan...

Elements :

Ag, Au, Cd, Co, Cr, Cu, Fe, H, Hf, Ir, Mn, Mo, N, Nb, Ni...

Source Data : https://figshare.com/ndownloader/files/40934285

Source Pub. : https://doi.org/10.1038/s41467-021-25639-8

Other Links :

https://jarvis.nist.gov/ https://github.com/hlxin/tinnet/tree/master

# Configurations : 329

# Atoms : 6,251

# Elements : 27

Methods : DFT-rPBE

Software : VASP

Downloads : 20

CGM-MLP_natcomm2023_screening_amorphous_carbon_test

Download Original Data Files 883.3 KB

Download Dataset Parquet Files 1.7 MB

Download Dataset XYZ Files 894.9 KB

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Description :

493 structures available from the GAP-20 database, excluding any structures present in the training set. This dataset was one of the datasets used in ...

Authors :

Di Zhang, Peiyun Yi, Xinmin Lai, Linfa Peng, Hao L...

Elements :

Source Data : https://github.com/sjtudizhang/CGM-MLP

Source Pub. : https://doi.org/10.1038/s41467-023-44525-z

# Configurations : 494

# Atoms : 32,279

# Elements : 1

Methods : DFT-PBE+D3

Software : CP2K

Downloads : 20

sGDML_Benzene_ccsdt_NC2018_test

Download Original Data Files 251.1 KB

Download Dataset Parquet Files 486.1 KB

Download Dataset XYZ Files 176.2 KB

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Description :

The test set of a train/test pair from the benzene dataset from sGDML. To create the coupled cluster datasets, the data used for training the models w...

Authors :

Stefan Chmiela, Huziel E. Sauceda, Klaus-Robert Mü...

Elements :

C, H

Source Data : http://sgdml.org/

Source Pub. : https://doi.org/10.1038/s41467-018-06169-2

# Configurations : 500

# Atoms : 6,000

# Elements : 2

Methods : CCSD(T)

Software : Psi4

Downloads : 20

DFT_polymorphs_PNAS_2022_PBE_TS_succinic_acid_test

Download Original Data Files 378.3 KB

Download Dataset Parquet Files 855.9 KB

Download Dataset XYZ Files 391.1 KB

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Description :

Succinic acid test PBE-TS dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, a...

Authors :

Venkat Kapil, Edgar A. Engel

Elements :

C, H, O

Source Data : https://doi.org/10.24435/materialscloud:vp-jf

Source Pub. : https://doi.org/10.1073/pnas.2111769119

Other Links :

https://github.com/venkatkapil24/data_molecular_fluctuations

# Configurations : 500

# Atoms : 14,000

# Elements : 3

Methods : DFT-PBE+TS

Software : Quantum ESPRESSO v6.3

Downloads : 20

sGDML_Aspirin_ccsd_NC2018_test

Download Original Data Files 402.2 KB

Download Dataset Parquet Files 741.0 KB

Download Dataset XYZ Files 303.7 KB

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Description :

The test set of a train/test pair from the aspirin dataset from sGDML. To create the coupled cluster datasets, the data used for training the models w...

Authors :

Stefan Chmiela, Huziel E. Sauceda, Klaus-Robert Mü...

Elements :

C, H, O

Source Data : http://sgdml.org/

Source Pub. : https://doi.org/10.1038/s41467-018-06169-2

# Configurations : 500

# Atoms : 10,500

# Elements : 3

Methods : CCSD

Software : Psi4

Downloads : 20

BOTnet_ACAC_2022_test_600K_MD

Download Original Data Files 287.9 KB

Download Dataset Parquet Files 733.7 KB

Download Dataset XYZ Files 300.2 KB

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Description :

Test set of decorrelated geometries sampled from 600 K xTB MD. Acetylacetone dataset generated from a long molecular dynamics simulation at 300 K usin...

Authors :

Ilyes Batatia, Simon Batzner, Dávid Péter Kovács, ...

Elements :

C, H, O

Source Data : https://github.com/davkovacs/BOTNet-datasets

Source Pub. : https://doi.org/10.1038/s42256-024-00956-x

Other Links :

https://doi.org/10.48550/arXiv.2205.06643

# Configurations : 650

# Atoms : 9,750

# Elements : 3

Methods : DFT-PBE+D3

Software : ORCA 5.0

Downloads : 20

JARVIS_TinNet_OH

Download Original Data Files 67.2 KB

Download Dataset Parquet Files 351.9 KB

Download Dataset XYZ Files 58.3 KB

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Description :

The JARVIS_TinNet dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contains config...

Authors :

Shih-Han Wang, Hemanth Somarajan Pillai, Siwen Wan...

Elements :

Ag, Al, Au, Bi, Cd, Co, Cr, Cu, Fe, Ga, H, Hf, In, Ir, L...

Source Data : https://figshare.com/ndownloader/files/40934285

Source Pub. : https://doi.org/10.1038/s41467-021-25639-8

Other Links :

https://jarvis.nist.gov/ https://github.com/hlxin/tinnet/tree/master

# Configurations : 748

# Atoms : 13,464

# Elements : 37

Methods : DFT-PBE

Software : Quantum ESPRESSO

Downloads : 20

LiTiO_Science_2020

Download Original Data Files 562.1 MB

Download Dataset Parquet Files 3.9 MB

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Description :

This dataset contains configurations of lithium titanate from the publication Kinetic Pathways of ionic transport in fast-charging lithium titanate. I...

Authors :

Tina Chen, Dong-hwa Seo

Elements :

Be, Li, O, Ti

Source Data : https://doi.org/10.24435/materialscloud:2020.0006/v1

Source Pub. : https://doi.org/10.1126/science.aax3520

# Configurations : 848

# Atoms : 149,914

# Elements : 4

Methods : DFT-PBE

Software : VASP

Downloads : 20

JARVIS_AGRA_O

Download Original Data Files 253.0 KB

Download Dataset Parquet Files 624.7 KB

Download Dataset XYZ Files 158.3 KB

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Description :

The JARVIS_AGRA_O dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This dataset contains da...

Authors :

Thomas A.A. Batchelor, Jack K. Pedersen, Simon H. ...

Elements :

Ir, O, Pd, Pt, Rh, Ru

Source Data : https://figshare.com/ndownloader/files/41923284

Source Pub. : https://doi.org/10.1016/j.joule.2018.12.015

Other Links :

https://github.com/Feugmo-Group/AGRA https://jarvis.nist.gov/ https://doi.org/10.1063/5.0140487

# Configurations : 1,000

# Atoms : 17,000

# Elements : 6

Methods : DFT-rPBE

Software : GPAW

Downloads : 20

OMat24_train_rattled_500

Download Original Data Files 11.7 GB

Download Dataset Parquet Files 7.1 GB

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Description :

The rattled-500 training split of OMat24 (Open Materials 2024). OMat24 is a large-scale open dataset of density functional theory (DFT) calculations. ...

Authors :

Luis Barroso-Luque, Muhammed Shuaibi, Xiang Fu, Br...

Elements :

Ac, Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce...

Source Data : https://fair-chem.github.io/inorganic_materials/datasets/omat24.html

Source Pub. : https://doi.org/10.48550/arXiv.2410.12771

Other Links :

https://doi.org/10.1002/adma.202210788 https://huggingface.co/datasets/fairchem/OMAT24

# Configurations : 6,922,153

# Atoms : 98,860,300

# Elements : 88

Methods : DFT-PBE+U

Software : VASP

Downloads : 20

OMat24_train_aimd_from_PBE_3000_nvt

Download Original Data Files 32.0 GB

Download Dataset Parquet Files 13.8 GB

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Description :

The aimd-from-PBE-3000-nvt training split of OMat24 (Open Materials 2024). OMat24 is a large-scale open dataset of density functional theory (DFT) cal...

Authors :

Luis Barroso-Luque, Muhammed Shuaibi, Xiang Fu, Br...

Elements :

Ac, Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl...

Source Data : https://fair-chem.github.io/inorganic_materials/datasets/omat24.html

Source Pub. : https://doi.org/10.48550/arXiv.2410.12771

Other Links :

https://doi.org/10.1002/adma.202210788 https://huggingface.co/datasets/fairchem/OMAT24

# Configurations : 7,839,846

# Atoms : 530,963,613

# Elements : 86

Methods : DFT-PBE+U

Software : VASP

Downloads : 20

CGM-MLP_natcomm2023_Cu-C_deposition

Download Original Data Files 4.5 MB

Download Dataset Parquet Files 7.0 MB

Download Dataset XYZ Files 4.6 MB

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Description :

Training simulations from CGM-MLP_natcomm2023 of carbon deposition on a Cu surface. This dataset was one of the datasets used in training during the p...

Authors :

Di Zhang, Peiyun Yi, Xinmin Lai, Linfa Peng, Hao L...

Elements :

C, Cu

Source Data : https://github.com/sjtudizhang/CGM-MLP

Source Pub. : https://doi.org/10.1038/s41467-023-44525-z

# Configurations : 1,177

# Atoms : 204,591

# Elements : 2

Methods : DFT-PBE+D3

Software : CP2K

Downloads : 20

23-Single-Element-DNPs_RSCDD_2023-Pd

Download Original Data Files 60.7 MB

Download Dataset Parquet Files 4.9 MB

Download Dataset XYZ Files 3.9 MB

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Description :

Configurations of Pd from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purp...

Authors :

Christopher M. Andolina, Wissam A. Saidi

Elements :

Source Data : https://github.com/saidigroup/23-Single-Element-DNPs

Source Pub. : https://doi.org/10.1039/D3DD00046J

# Configurations : 3,413

# Atoms : 137,688

# Elements : 1

Methods : DFT-PBE

Software : VASP

Downloads : 20

LiGePS_SSE_PBEsol

Download Original Data Files 33.9 MB

Download Dataset Parquet Files 14.2 MB

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Description :

Approximately 2,800 configurations of Li10GeP2S12, based on crystal structures from the Materials Project database, material ID mp-696129. One of two ...

Authors :

Jianxing Huang, Linfeng Zhang, Han Wang, Jinbao Zh...

Elements :

Ge, Li, P, S

Source Data : https://www.aissquare.com/datasets/detail?pageType=datasets&name=LiGePS-SSE-PBEsol

Source Pub. : https://doi.org/10.1063/5.0041849

# Configurations : 2,835

# Atoms : 504,350

# Elements : 4

Methods : DFT-PBEsol

Software : VASP 5.4.4

Downloads : 20

CGM-MLP_natcomm2023_Ti-C_deposition

Download Original Data Files 5.4 MB

Download Dataset Parquet Files 7.6 MB

Download Dataset XYZ Files 5.5 MB

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Description :

Training simulations from CGM-MLP_natcomm2023 of carbon deposition on a Ti surface. This dataset was one of the datasets used in training during the p...

Authors :

Di Zhang, Peiyun Yi, Xinmin Lai, Linfa Peng, Hao L...

Elements :

C, Ti

Source Data : https://github.com/sjtudizhang/CGM-MLP

Source Pub. : https://doi.org/10.1038/s41467-023-44525-z

# Configurations : 1,309

# Atoms : 259,636

# Elements : 2

Methods : DFT-PBE+D3

Software : CP2K

Downloads : 20

3BPA_test_300K

Download Original Data Files 1.3 MB

Download Dataset Parquet Files 3.1 MB

Download Dataset XYZ Files 1.3 MB

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Description :

Test configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force f...

Authors :

Dávid Péter Kovács, Cas van der Oord, Jiri Kucera,...

Elements :

C, H, N, O

Source Data : https://doi.org/10.1021/acs.jctc.1c00647

Source Pub. : https://doi.org/10.1021/acs.jctc.1c00647

# Configurations : 1,669

# Atoms : 45,063

# Elements : 4

Methods : DFT-ωB97X

Software : ORCA

Downloads : 20

CGM-MLP_natcomm2023_Cu-C-O

Download Original Data Files 8.1 MB

Download Dataset Parquet Files 11.0 MB

Download Dataset XYZ Files 8.1 MB

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Description :

Training simulations from CGM-MLP_natcomm2023 of carbon on an oxygen-contaminated Cu surface. This dataset was one of the datasets used in training du...

Authors :

Di Zhang, Peiyun Yi, Xinmin Lai, Linfa Peng, Hao L...

Elements :

C, Cu, O

Source Data : https://github.com/sjtudizhang/CGM-MLP

Source Pub. : https://doi.org/10.1038/s41467-023-44525-z

# Configurations : 1,717

# Atoms : 387,151

# Elements : 3

Methods : DFT-PBE+D3

Software : CP2K

Downloads : 20

DFT_polymorphs_PNAS_2022_PBE0_MBD_succinic_acid_train

Download Original Data Files 1.4 MB

Download Dataset Parquet Files 2.9 MB

Download Dataset XYZ Files 1.4 MB

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Description :

Succinic acid training PBE0-MBD dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic a...

Authors :

Venkat Kapil, Edgar A. Engel

Elements :

C, H, O

Source Data : https://doi.org/10.24435/materialscloud:vp-jf

Source Pub. : https://doi.org/10.1073/pnas.2111769119

Other Links :

https://github.com/venkatkapil24/data_molecular_fluctuations

# Configurations : 1,800

# Atoms : 50,400

# Elements : 3

Methods : DFT-PBE+TS

Software : Quantum ESPRESSO v6.3

Downloads : 20

CA-9_BR_training

Download Original Data Files 46.8 MB

Download Dataset Parquet Files 55.6 MB

Download Dataset XYZ Files 33.3 MB

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Description :

Binning-random configurations from CA-9 dataset used for training NNP_BR potential. CA-9 consists of configurations of carbon with curated subsets cho...

Authors :

Daniel Hedman, Tom Rothe, Gustav Johansson, Fredri...

Elements :

Source Data : https://doi.org/10.24435/materialscloud:6h-yj

Source Pub. : https://doi.org/10.1016/j.cartre.2021.100027

# Configurations : 20,013

# Atoms : 1,072,779

# Elements : 1

Methods : DFT-PBE

Software : VASP

Downloads : 20

AENET_amorphous_LiSi_JCP2021

Download Original Data Files 87.3 MB

Download Dataset Parquet Files 134.7 MB

Download Dataset XYZ Files 790.8 KB

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Description :

The amorphous LiSi data set comprises 45,169 atomic structures with compositions Li(x)Si (0.0≤x≤4.75) and the corresponding energies and interatomic f...

Authors :

Michael S. Chen, Tobias Morawietz, Thomas E. Markl...

Elements :

Li, Si

Source Data : https://doi.org/10.24435/materialscloud:dx-ct

Source Pub. : http://doi.org/10.1063/5.0063880

# Configurations : 44,651

# Atoms : 5,741,119

# Elements : 2

Methods : DFT-PBE

Software : VASP

Downloads : 20

CA-9_BR_validation

Download Original Data Files 9.5 MB

Download Dataset Parquet Files 11.6 MB

Download Dataset XYZ Files 6.7 MB

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Description :

Binning-random configurations from CA-9 dataset used during validation step for NNP_BR potential. CA-9 consists of configurations of carbon with curat...

Authors :

Daniel Hedman, Tom Rothe, Gustav Johansson, Fredri...

Elements :

Source Data : https://doi.org/10.24435/materialscloud:6h-yj

Source Pub. : https://doi.org/10.1016/j.cartre.2021.100027

# Configurations : 4,002

# Atoms : 214,310

# Elements : 1

Methods : DFT-PBE

Software : VASP

Downloads : 20

Zr_Sn_JNM_2024

Download Original Data Files 12.0 MB

Download Dataset Parquet Files 17.3 MB

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Description :

This dataset contains data from density functional theory calculations of various atomic configurations of pure Zr, pure Sn, and Zr-Sn alloys with dif...

Authors :

Haojie Mei, Liang Chen, Feifei Wang, Guisen Liu, J...

Elements :

Sn, Zr

Source Data : https://github.com/meihaojie/Zr_Sn_system

Source Pub. : https://doi.org/10.1016/j.jnucmat.2023.154794

# Configurations : 23,232

# Atoms : 680,289

# Elements : 2

Methods : DFT-PBE

Software : VASP

Downloads : 20

BOTnet_ACAC_2022_Dihedral_scan

Download Original Data Files 7.7 KB

Download Dataset Parquet Files 38.3 KB

Download Dataset XYZ Files 9.2 KB

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Description :

Dihedral scan about one of the C-C bonds of the conjugated system. Acetylacetone dataset generated from a long molecular dynamics simulation at 300 K ...

Authors :

Ilyes Batatia, Simon Batzner, Dávid Péter Kovács, ...

Elements :

C, H, O

Source Data : https://github.com/davkovacs/BOTNet-datasets

Source Pub. : https://doi.org/10.1038/s42256-024-00956-x

Other Links :

https://doi.org/10.48550/arXiv.2205.06643

# Configurations : 45

# Atoms : 675

# Elements : 3

Methods : DFT-PBE+D3

Software : ORCA 5.0

Downloads : 19

CoCrFeNiPd_MRL2020

Download Original Data Files 11.2 MB

Download Dataset Parquet Files 258.2 KB

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Description :

The dataset for "Origin of high strength in the CoCrFeNiPd high-entropy alloy", containing DFT-calculated values of the high-entropy alloy CoCrFeNiPd,...

Authors :

Binglun Yin, W. A. Curtin

Elements :

Co, Cr, Fe, Ni, Pd

Source Data : https://doi.org/10.24435/materialscloud:2020.0045/v1

Source Pub. : https://doi.org/10.24435/materialscloud:2020.0045/v1

# Configurations : 102

# Atoms : 8,508

# Elements : 5

Methods : DFT-PBEsol

Software : VASP

Downloads : 19

pure_magnesium_DFT_PRM2020

Download Original Data Files 37.3 MB

Download Dataset Parquet Files 285.2 KB

Download Dataset XYZ Files 92.2 KB

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Description :

This dataset provides DFT (as implemented in VASP) calculations for pure magnesium. Configuration sets include bulk, generalized stacking fault energi...

Authors :

Binglun Yin, Markus Stricker, W. A. Curtin

Elements :

Source Data : https://doi.org/10.24435/materialscloud:8f-1s

Source Pub. : https://doi.org/10.1103/PhysRevMaterials.4.103602

# Configurations : 405

# Atoms : 10,730

# Elements : 1

Methods : DFT-PBE

Software : VASP

Downloads : 19

DFT_polymorphs_PNAS_2022_PBE_TS_glycine_validation

Download Original Data Files 469.0 KB

Download Dataset Parquet Files 1.0 MB

Download Dataset XYZ Files 481.6 KB

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Description :

Glycine validation PBE-TS dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, a...

Authors :

Venkat Kapil, Edgar A. Engel

Elements :

C, H, N, O

Source Data : https://doi.org/10.24435/materialscloud:vp-jf

Source Pub. : https://doi.org/10.1073/pnas.2111769119

Other Links :

https://github.com/venkatkapil24/data_molecular_fluctuations

# Configurations : 500

# Atoms : 17,800

# Elements : 4

Methods : DFT-PBE+TS

Software : Quantum ESPRESSO v6.3

Downloads : 19

DFT_polymorphs_PNAS_2022_PBE_TS_succinic_acid_validation

Download Original Data Files 383.0 KB

Download Dataset Parquet Files 857.1 KB

Download Dataset XYZ Files 395.1 KB

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Description :

Succinic acid validation PBE-TS dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic a...

Authors :

Venkat Kapil, Edgar A. Engel

Elements :

C, H, O

Source Data : https://doi.org/10.24435/materialscloud:vp-jf

Source Pub. : https://doi.org/10.1073/pnas.2111769119

Other Links :

https://github.com/venkatkapil24/data_molecular_fluctuations

# Configurations : 500

# Atoms : 14,000

# Elements : 3

Methods : DFT-PBE+TS

Software : Quantum ESPRESSO v6.3

Downloads : 19

NDSC_TUT_2022

Download Original Data Files 50.9 KB

Download Dataset Parquet Files 193.8 KB

Download Dataset XYZ Files 63.5 KB

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Description :

500 configurations of Mg2 for MD prediction using a model fitted on Al, W, Mg and Si.

Authors :

Connor Allen, Albert P. Bartok

Elements :

Source Data : https://github.com/ConnorSA/ndsc_tut

Source Pub. : https://doi.org/10.1038/s42256-024-00956-x

Other Links :

https://doi.org/10.48550/arXiv.2207.11828

# Configurations : 500

# Atoms : 1,000

# Elements : 1

Methods : IP-GAP

Software : CASTEP

Downloads : 19

BOTnet_ACAC_2022_test_300K_MD

Download Original Data Files 284.8 KB

Download Dataset Parquet Files 732.4 KB

Download Dataset XYZ Files 296.7 KB

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Description :

Test set of decorrelated geometries sampled from 300 K xTB MD. Acetylacetone dataset generated from a long molecular dynamics simulation at 300 K usin...

Authors :

Ilyes Batatia, Simon Batzner, Dávid Péter Kovács, ...

Elements :

C, H, O

Source Data : https://github.com/davkovacs/BOTNet-datasets

Source Pub. : https://doi.org/10.1038/s42256-024-00956-x

Other Links :

https://doi.org/10.48550/arXiv.2205.06643

# Configurations : 650

# Atoms : 9,750

# Elements : 3

Methods : DFT-PBE+D3

Software : ORCA 5.0

Downloads : 19

oxygen-vacancy_defects_in_Cu2O(111)

Download Original Data Files 223.2 MB

Download Dataset Parquet Files 12.6 MB

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Description :

This dataset investigates the effect of defects, such as copper and oxygen vacancies, in cuprous oxide films. Structures include oxygen vacancies form...

Authors :

Nanchen Dongfang, Marcella Iannuzzi, Yasmine Al-Ha...

Elements :

Cu, O

Source Data : https://doi.org/10.24435/materialscloud:3z-bk

Source Pub. : http://doi.org/10.1088/2516-1075/ace0aa

# Configurations : 855

# Atoms : 604,801

# Elements : 2

Methods : DFT-PBE+U+D3

Software : CP2K

Downloads : 19

sGDML_Malonaldehyde_ccsdt_NC2018_train

Download Original Data Files 393.9 KB

Download Dataset Parquet Files 787.6 KB

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Description :

The train set of a train/test pair from the malonaldehyde dataset from sGDML. To create the coupled cluster datasets, the data used for training the m...

Authors :

Stefan Chmiela, Huziel E. Sauceda, Klaus-Robert Mü...

Elements :

C, H, O

Source Data : http://sgdml.org/

Source Pub. : https://doi.org/10.1038/s41467-018-06169-2

# Configurations : 1,000

# Atoms : 9,000

# Elements : 3

Methods : CCSD(T)

Software : Psi4

Downloads : 19

23-Single-Element-DNPs_RSCDD_2023-Pb

Download Original Data Files 23.7 MB

Download Dataset Parquet Files 5.0 MB

Download Dataset XYZ Files 3.4 MB

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Description :

Configurations of Pb from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purp...

Authors :

Christopher M. Andolina, Wissam A. Saidi

Elements :

Source Data : https://github.com/saidigroup/23-Single-Element-DNPs

Source Pub. : https://doi.org/10.1039/D3DD00046J

# Configurations : 5,254

# Atoms : 117,186

# Elements : 1

Methods : DFT-PBE

Software : VASP

Downloads : 19

OMat24_train_rattled_300_subsampled

Download Original Data Files 5.9 GB

Download Dataset Parquet Files 3.5 GB

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Description :

The rattled-300-subsampled training split of OMat24 (Open Materials 2024). OMat24 is a large-scale open dataset of density functional theory (DFT) cal...

Authors :

Luis Barroso-Luque, Muhammed Shuaibi, Xiang Fu, Br...

Elements :

Ac, Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl...

Source Data : https://fair-chem.github.io/inorganic_materials/datasets/omat24.html

Source Pub. : https://doi.org/10.48550/arXiv.2410.12771

Other Links :

https://doi.org/10.1002/adma.202210788 https://huggingface.co/datasets/fairchem/OMAT24

# Configurations : 3,463,993

# Atoms : 49,674,369

# Elements : 88

Methods : DFT-PBE+U

Software : VASP

Downloads : 19

MTPu_2023

Download Original Data Files 1.8 MB

Download Dataset Parquet Files 2.8 MB

Download Dataset XYZ Files 1.6 MB

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Description :

A comprehensive database generated using density functional theory simulations, encompassing a wide range of crystal structures, point defects, extend...

Authors :

Karim Zongo, Hao Sun, Claudiane Ouellet-Plamondon,...

Elements :

O, Si

Source Data : https://gitlab.com/Kazongogit/MTPu

Source Pub. : https://doi.org/10.1038/s41524-024-01390-8

Other Links :

https://doi.org/10.48550/arXiv.2311.15170

# Configurations : 1,061

# Atoms : 71,594

# Elements : 2

Methods : DFT-PBE

Software : Quantum ESPRESSO

Downloads : 19

InP_JPCA2020

Download Original Data Files 1.4 MB

Download Dataset Parquet Files 3.0 MB

Download Dataset XYZ Files 1.2 MB

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Description :

This data set was used to generate a multi-element linear SNAP potential for InP, as published in Cusentino, M. A. et. al, J. Chem. Phys. (2020). Inte...

Authors :

Mary Alice Cusentino, Mitchell A. Wood, Aidan P. T...

Elements :

In, P

Source Data : https://github.com/FitSNAP/FitSNAP/tree/master/examples/InP_JPCA2020

Source Pub. : https://doi.org/10.1021/acs.jpca.0c02450

# Configurations : 1,802

# Atoms : 106,761

# Elements : 2

Methods : DFT-LDA

Software : VASP

Downloads : 19

CGM-MLP_natcomm2023_Cr-C_deposition

Download Original Data Files 6.1 MB

Download Dataset Parquet Files 8.6 MB

Download Dataset XYZ Files 6.2 MB

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Description :

Training simulations from CGM-MLP_natcomm2023 of carbon deposition on a Cr surface. This dataset was one of the datasets used in training during the p...

Authors :

Di Zhang, Peiyun Yi, Xinmin Lai, Linfa Peng, Hao L...

Elements :

C, Cr

Source Data : https://github.com/sjtudizhang/CGM-MLP

Source Pub. : https://doi.org/10.1038/s41467-023-44525-z

# Configurations : 1,192

# Atoms : 298,114

# Elements : 2

Methods : DFT-PBE+D3

Software : CP2K

Downloads : 19

CA-9_validation

Download Original Data Files 19.2 MB

Download Dataset Parquet Files 22.9 MB

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Description :

Configurations from CA-9 dataset used during validation step for NNP_CA-9 potential. CA-9 consists of configurations of carbon with curated subsets ch...

Authors :

Daniel Hedman, Tom Rothe, Gustav Johansson, Fredri...

Elements :

Source Data : https://doi.org/10.24435/materialscloud:6h-yj

Source Pub. : https://doi.org/10.1016/j.cartre.2021.100027

# Configurations : 8,000

# Atoms : 436,601

# Elements : 1

Methods : DFT-PBE

Software : VASP

Downloads : 19

AgPd_NPJ_2021

Download Original Data Files 200.2 KB

Download Dataset Parquet Files 628.7 KB

Download Dataset XYZ Files 185.3 KB

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Description :

The dataset consists of energies, forces and virials for DFT-VASP-generated Ag-Pd systems. The data was used to fit an active learned dataset which wa...

Authors :

Conrad W. Rosenbrock, Konstantin Gubaev, Alexander...

Elements :

Ag, Pd

Source Data : https://github.com/msg-byu/agpd

Source Pub. : https://doi.org/10.1038/s41524-020-00477-2

# Configurations : 993

# Atoms : 7,260

# Elements : 2

Methods : DFT-PBE

Software : VASP

Downloads : 19

Co_dimer_JPCA_2022_train

Download Original Data Files 2.2 MB

Download Dataset Parquet Files 3.1 MB

Download Dataset XYZ Files 1.7 MB

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Description :

Training data only from the Co_dimer_JPCA_2022 dataset. This dataset contains dimer molecules of Co(II) with potential energy calculations for structu...

Authors :

Sijin Ren, Eric Fonseca, William Perry, Hai-Ping C...

Elements :

C, Cl, Co, H, N, O, P, S

Source Data : https://doi.org/10.24435/materialscloud:pe-zv

Source Pub. : https://doi.org/10.1021/acs.jpca.1c08950

# Configurations : 1,794

# Atoms : 154,593

# Elements : 8

Methods : DFT-PBE

Software : Gaussian 16

Downloads : 19

Hydrogen-induced_insulating_state_SmNiO3

Download Original Data Files 4.4 MB

Download Dataset Parquet Files 5.0 MB

Download Dataset XYZ Files 2.3 MB

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Description :

A dataset of DFT-calculated energies created to investigate the effect of hydrogen doping on the crystal structure and the electronic state in SmNiO3....

Authors :

Kunihiko Yamauchi, Ikutaro Hamada

Elements :

H, Ni, O, Sm

Source Data : https://doi.org/10.24435/materialscloud:4w-qm

Source Pub. : https://doi.org/10.1103/PhysRevB.108.045108

Other Links :

https://doi.org/10.48550/arXiv.2210.07656

# Configurations : 3,318

# Atoms : 156,419

# Elements : 4

Methods : DFT-PBE+U

Software : VASP

Downloads : 19

Paramagnetic_lanthanide_compounds

Download Original Data Files 4.4 GB

Download Dataset Parquet Files 736.3 MB

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Description :

This dataset is composed of fully-deuterated Gd(III) analogue d-[GdL] in a variety of solvent materials, including MeOH, D2O and d6-DMSO.

Authors :

Barak Alnami, Jon G. C. Kragskow, Jakob K. Staab, ...

Elements :

C, Gd, H, N, O, S

Source Data : https://doi.org/10.1021/jacs.3c01342

Source Pub. : https://doi.org/10.48420/22015322.v1

# Configurations : 41,746

# Atoms : 28,418,566

# Elements : 6

Methods : DFT-PBE+D3

Software : VASP 6.2.0

Downloads : 19

CA-9_training

Download Original Data Files 95.8 MB

Download Dataset Parquet Files 112.4 MB

Download Dataset XYZ Files 68.5 MB

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Description :

Configurations from CA-9 dataset used for training NNP_CA-9 potential. CA-9 consists of configurations of carbon with curated subsets chosen to test t...

Authors :

Daniel Hedman, Tom Rothe, Gustav Johansson, Fredri...

Elements :

Source Data : https://doi.org/10.24435/materialscloud:6h-yj

Source Pub. : https://doi.org/10.1016/j.cartre.2021.100027

# Configurations : 39,993

# Atoms : 2,195,024

# Elements : 1

Methods : DFT-PBE

Software : VASP

Downloads : 19

DFT_polymorphs_PNAS_2022_PBE0_MBD_benzene_test

Download Original Data Files 138.6 KB

Download Dataset Parquet Files 350.5 KB

Download Dataset XYZ Files 145.9 KB

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Description :

Benzene test PBE0-MBD dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, and g...

Authors :

Venkat Kapil, Edgar A. Engel

Elements :

C, H

Source Data : https://doi.org/10.24435/materialscloud:vp-jf

Source Pub. : https://doi.org/10.1073/pnas.2111769119

Other Links :

https://github.com/venkatkapil24/data_molecular_fluctuations

# Configurations : 200

# Atoms : 5,760

# Elements : 2

Methods : DFT-PBE+TS

Software : Quantum ESPRESSO v6.3

Downloads : 18

sGDML_Toluene_ccsdt_NC2018_test

Download Original Data Files 324.3 KB

Download Dataset Parquet Files 573.1 KB

Download Dataset XYZ Files 223.2 KB

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Description :

The test set of a train/test pair from the toluene dataset from sGDML. To create the coupled cluster datasets, the data used for training the models w...

Authors :

Stefan Chmiela, Huziel E. Sauceda, Klaus-Robert Mü...

Elements :

C, H

Source Data : http://sgdml.org/

Source Pub. : https://doi.org/10.1038/s41467-018-06169-2

# Configurations : 501

# Atoms : 7,515

# Elements : 2

Methods : CCSD(T)

Software : Psi4

Downloads : 18

CHON_JCP_2020

Download Original Data Files 1.4 MB

Download Dataset Parquet Files 2.3 MB

Download Dataset XYZ Files 874.0 KB

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Description :

This dataset of molecular structures was extracted, using the NOMAD API, from all available structures in the NOMAD Archive that only include C, H, O,...

Authors :

Berk Onat, Christoph Ortner, James R. Kermode

Elements :

C, H, N, O

Source Data : https://github.com/DescriptorZoo/sensitivity-dimensionality-results/tree/master/datasets

Source Pub. : https://doi.org/10.1063/5.0016005

# Configurations : 3,774

# Atoms : 60,197

# Elements : 4

Methods : DFT-PBE, DFT-HSE06, DFT-mPW1PW91, DFT-B1B95, DFT-M06-2X, DFT-B3PW91, DFT-B88-LYP, DFT-LDA-PW-PZ, DFT-LDA-PZ_MOD, DFT-LDA-C_VWN, DFT-B2PLYP, DFT-TPSSh, DFT-PBE0

Software : Octopus, Gaussian, VASP, exciting, FHI-aims

Downloads : 18

JARVIS_Materials_Project_2020

Download Original Data Files 861.1 MB

Download Dataset Parquet Files 926.0 MB

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Description :

The JARVIS_Materials_Project_2020 dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This sub...

Authors :

Anubhav Jain, Shyue Ping Ong, Geoffroy Hautier, We...

Elements :

Ac, Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce...

Source Data : https://ndownloader.figshare.com/files/26791259

Source Pub. : https://doi.org/10.1063/1.4812323

Other Links :

https://jarvis.nist.gov/

# Configurations : 126,335

# Atoms : 3,725,727

# Elements : 89

Methods : DFT-undefined

Software : VASP

Downloads : 18

23-Single-Element-DNPs_RSCDD_2023-Zr

Download Original Data Files 44.1 MB

Download Dataset Parquet Files 4.0 MB

Download Dataset XYZ Files 2.5 MB

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Description :

Configurations of Zr from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purp...

Authors :

Christopher M. Andolina, Wissam A. Saidi

Elements :

Source Data : https://github.com/saidigroup/23-Single-Element-DNPs

Source Pub. : https://doi.org/10.1039/D3DD00046J

# Configurations : 4,637

# Atoms : 80,393

# Elements : 1

Methods : DFT-PBE

Software : VASP

Downloads : 18

23-Single-Element-DNPs_RSCDD_2023-Sr

Download Original Data Files 12.3 MB

Download Dataset Parquet Files 2.7 MB

Download Dataset XYZ Files 1.4 MB

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Description :

Configurations of Sr from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purp...

Authors :

Christopher M. Andolina, Wissam A. Saidi

Elements :

Source Data : https://github.com/saidigroup/23-Single-Element-DNPs

Source Pub. : https://doi.org/10.1039/D3DD00046J

# Configurations : 3,037

# Atoms : 48,387

# Elements : 1

Methods : DFT-PBE

Software : VASP

Downloads : 18

HME21_validation

Download Original Data Files 2.0 MB

Download Dataset Parquet Files 4.3 MB

Download Dataset XYZ Files 2.1 MB

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Description :

The validation set from HME21. The high-temperature multi-element 2021 (HME21) dataset comprises approximately 25,000 configurations, including 37 el...

Authors :

So Takamoto, Chikashi Shinagawa, Daisuke Motoki, K...

Elements :

Ag, Al, Au, Ba, C, Ca, Cl, Co, Cr, Cu, F, Fe, H, In, Ir,...

Source Data : https://doi.org/10.6084/m9.figshare.19658538.v2

Source Pub. : https://doi.org/10.1038/s41467-022-30687-9

# Configurations : 2,498

# Atoms : 69,420

# Elements : 37

Methods : DFT-PBE

Software : VASP 5.4.4

Downloads : 18

NNIP_FeH_PRM_2021

Download Original Data Files 44.4 MB

Download Dataset Parquet Files 71.4 MB

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Description :

Approximately 20,000 configurations from a dataset of alpha-iron and hydrogen. Properties include forces and potential energy, calculated using VASP a...

Authors :

Fan-Shun Meng, Jun-Ping Du, Shuhei Shinzato, Hidek...

Elements :

Fe, H

Source Data : https://github.com/mengfsou/NNIP-FeH

Source Pub. : https://doi.org/10.1103/PhysRevMaterials.5.113606

# Configurations : 20,800

# Atoms : 1,857,588

# Elements : 2

Methods : DFT-PBE

Software : VASP

Downloads : 18

BOTnet_ACAC_2022_H_transfer

Download Original Data Files 2.9 KB

Download Dataset Parquet Files 20.9 KB

Download Dataset XYZ Files 3.6 KB

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Description :

NEB path of proton transfer reaction between the two forms of acetylacetone. Acetylacetone dataset generated from a long molecular dynamics simulation...

Authors :

Ilyes Batatia, Simon Batzner, Dávid Péter Kovács, ...

Elements :

C, H, O

Source Data : https://github.com/davkovacs/BOTNet-datasets

Source Pub. : https://doi.org/10.1038/s42256-024-00956-x

Other Links :

https://doi.org/10.48550/arXiv.2205.06643

# Configurations : 15

# Atoms : 225

# Elements : 3

Methods : DFT-PBE+D3

Software : ORCA 5.0

Downloads : 17

vanadium_in_high_entropy_alloys_AM2020

Download Original Data Files 16.3 MB

Download Dataset Parquet Files 470.2 KB

Download Dataset XYZ Files 240.0 KB

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Description :

Dataset created for "Vanadium is an optimal element for strengthening in both fcc and bcc high-entropy alloys", to explore the effect of V in the high...

Authors :

Binglun Yin, Francesco Maresca, W. A. Curtin

Elements :

Ni, V

Source Data : https://doi.org/10.24435/materialscloud:2020.0020/v1

Source Pub. : http://doi.org/10.1016/j.actamat.2020.01.062

# Configurations : 232

# Atoms : 21,148

# Elements : 2

Methods : DFT-PBE

Software : VASP

Downloads : 17

JARVIS_TinNet_O

Download Original Data Files 61.9 KB

Download Dataset Parquet Files 344.7 KB

Download Dataset XYZ Files 56.0 KB

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Description :

The JARVIS_TinNet dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contains config...

Authors :

Shih-Han Wang, Hemanth Somarajan Pillai, Siwen Wan...

Elements :

Ag, Al, Au, Bi, Cd, Co, Cr, Cu, Fe, Ga, Hf, In, Ir, La, ...

Source Data : https://figshare.com/ndownloader/files/40934285

Source Pub. : https://doi.org/10.1038/s41467-021-25639-8

Other Links :

https://jarvis.nist.gov/ https://github.com/hlxin/tinnet/tree/master

# Configurations : 747

# Atoms : 12,699

# Elements : 36

Methods : DFT-PBE

Software : Quantum ESPRESSO

Downloads : 17

HO_LiMoNiTi_NPJCM_2020_LiMoNiTi_train

Download Original Data Files 1.2 MB

Download Dataset Parquet Files 2.8 MB

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Description :

Training configurations of Li8Mo2Ni7Ti7O32 from HO_LiMoNiTi_NPJCM_2020 used in the training of an ANN, whereby total energy is extrapolated by a Taylo...

Authors :

April M. Cooper, Johannes Kästner, Alexander Urban...

Elements :

Li, Mo, Ni, O, Ti

Source Data : https://doi.org/10.24435/materialscloud:2020.0037/v1

Source Pub. : https://doi.org/10.1038/s41524-020-0323-8

# Configurations : 824

# Atoms : 46,144

# Elements : 5

Methods : DFT-SCAN

Software : VASP

Downloads : 17

defected_phosphorene_ACS_2023

Download Original Data Files 24.1 MB

Download Dataset Parquet Files 20.2 MB

Download Dataset XYZ Files 14.8 MB

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Description :

This dataset contains pristine monolayer phosphorene as well as structures with monovacancies which were used to train an artificial neural network (A...

Authors :

Lukáš Kývala, Andrea Angeletti, Cesare Franchini, ...

Elements :

Source Data : https://doi.org/10.5281/zenodo.8421094

Source Pub. : https://doi.org/10.1021/acs.jpcc.3c05713

# Configurations : 5,085

# Atoms : 722,033

# Elements : 1

Methods : DFT-PBE

Software : VASP

Downloads : 17

HfO2_NPJ_2020

Download Original Data Files 13.4 MB

Download Dataset Parquet Files 27.1 MB

Download Dataset XYZ Files 15.5 MB

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Description :

6000 configurations of liquid and amorphous HfO2 generated for use with an active learning ML model.

Authors :

Ganesh Sivaraman, Anand Narayanan Krishnamoorthy, ...

Elements :

Hf, O

Source Data : https://github.com/argonne-lcf/active-learning-md

Source Pub. : https://doi.org/10.1038/s41524-020-00367-7

# Configurations : 5,999

# Atoms : 575,904

# Elements : 2

Methods : DFT-PBE

Software : VASP 5.4.4

Downloads : 17

CA-9_test

Download Original Data Files 3.5 MB

Download Dataset Parquet Files 5.0 MB

Download Dataset XYZ Files 2.7 MB

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Description :

Test configurations from CA-9 dataset used to evaluate trained NNPs.CA-9 consists of configurations of carbon with curated subsets chosen to test the ...

Authors :

Daniel Hedman, Tom Rothe, Gustav Johansson, Fredri...

Elements :

Source Data : https://doi.org/10.24435/materialscloud:6h-yj

Source Pub. : https://doi.org/10.1016/j.cartre.2021.100027

# Configurations : 2,726

# Atoms : 206,238

# Elements : 1

Methods : DFT-PBE

Software : VASP

Downloads : 17

DFT_polymorphs_PNAS_2022_PBE0_MBD_benzene_train

Download Original Data Files 1.3 MB

Download Dataset Parquet Files 2.9 MB

Download Dataset XYZ Files 1.4 MB

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Description :

Benzene training PBE0-MBD dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, a...

Authors :

Venkat Kapil, Edgar A. Engel

Elements :

C, H

Source Data : https://doi.org/10.24435/materialscloud:vp-jf

Source Pub. : https://doi.org/10.1073/pnas.2111769119

Other Links :

https://github.com/venkatkapil24/data_molecular_fluctuations

# Configurations : 1,799

# Atoms : 49,512

# Elements : 2

Methods : DFT-PBE+TS

Software : Quantum ESPRESSO v6.3

Downloads : 17

23-Single-Element-DNPs_RSCDD_2023-Kr

Download Original Data Files 14.5 MB

Download Dataset Parquet Files 3.7 MB

Download Dataset XYZ Files 2.3 MB

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Description :

Configurations of Kr from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purp...

Authors :

Christopher M. Andolina, Wissam A. Saidi

Elements :

Source Data : https://github.com/saidigroup/23-Single-Element-DNPs

Source Pub. : https://doi.org/10.1039/D3DD00046J

# Configurations : 2,875

# Atoms : 95,033

# Elements : 1

Methods : DFT-PBE

Software : VASP

Downloads : 17

OMat24_validation_rattled_300_subsampled

Download Original Data Files 66.8 MB

Download Dataset Parquet Files 36.6 MB

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Description :

The rattled-300-subsampled validation split of OMat24 (Open Materials 2024). OMat24 is a large-scale open dataset of density functional theory (DFT) c...

Authors :

Luis Barroso-Luque, Muhammed Shuaibi, Xiang Fu, Br...

Elements :

Ac, Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl...

Source Data : https://fair-chem.github.io/inorganic_materials/datasets/omat24.html

Source Pub. : https://doi.org/10.48550/arXiv.2410.12771

Other Links :

https://doi.org/10.1002/adma.202210788 https://huggingface.co/datasets/fairchem/OMAT24

# Configurations : 34,244

# Atoms : 490,880

# Elements : 85

Methods : DFT-PBE+U

Software : VASP

Downloads : 17

aC_JCP_2023_train

Download Original Data Files 66.1 MB

Download Dataset Parquet Files 82.1 MB

Download Dataset XYZ Files 66.2 MB

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Description :

Train split from the 216-atom amorphous portion of the aC_JCP_2023 dataset. The amorphous carbon dataset was generated using ab initio calculations wi... Train split from the 216-atom amorphous portion of the aC_JCP_2023 dataset. The amorphous carbon dataset was generated using ab initio calculations with VASP software. We utilized the LDA exchange-correlation functional and the PAW potential for carbon. Melt-quench simulations were performed to create amorphous and liquid-state structures. A simple cubic lattice of 216 carbon atoms was chosen as the initial state. Simulations were conducted at densities of 1.5, 1.7, 2.0, 2.2, 2.4, 2.6, 2.8, 3.0, 3.2, 3.4, and 3.5 g/cm3 to produce a variety of structures. The NVT ensemble was employed for all melt-quench simulations, and the density was adjusted by modifying the size of the simulation cell. A time step of 1 fs was used for the simulations. For all densities, only the Γ points were sampled in the k-space. To increase structural diversity, six independent simulations were performed.In the melt-quench simulations, the temperature was raised from 300 K to 9000 K over 2 ps to melt carbon. Equilibrium molecular dynamics (MD) was conducted at 9000 K for 3 ps to create a liquid state, followed by a decrease in temperature to 5000 K over 2 ps, with the system equilibrating at that temperature for 2 ps. Finally, the temperature was lowered from 5000 K to 300 K over 2 ps to generate an amorphous structure.During the melt-quench simulation, 30 snapshots were taken from the equilibrium MD trajectory at 9000 K, 100 from the cooling process between 9000 and 5000 K, 25 from the equilibrium MD trajectory at 5000 K, and 100 from the cooling process between 5000 and 300 K. This yielded a total of 16,830 data points.Data for diamond structures containing 216 atoms at densities of 2.4, 2.6, 2.8, 3.0, 3.2, 3.4, and 3.5 g/cm3 were also prepared. Further data on the diamond structure were obtained from 80 snapshots taken from the 2 ps equilibrium MD trajectory at 300 K, resulting in 560 data points.To validate predictions for larger structures, we generated data for 512-atom systems using the same procedure as for the 216-atom systems. A single simulation was conducted for each density. The number of data points was 2,805 for amorphous and liquid states

Authors :

Emi Minamitani, Ippei Obayashi, Koji Shimizu, Sato...

Elements :

Source Data : https://doi.org/10.5281/zenodo.7905585

Source Pub. : https://doi.org/10.1063/5.0159349

# Configurations : 13,462

# Atoms : 2,907,792

# Elements : 1

Methods : DFT-LDA

Software : VASP

Downloads : 17

Zeo-1_SD_2022

Download Original Data Files 147.0 MB

Download Dataset Parquet Files 88.0 MB

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Description :

130,000 configurations of zeolite from the Database of Zeolite Structures. Calculations performed using Amsterdam Modeling Suite software.

Authors :

Leonid Komissarov, Toon Verstraelen

Elements :

Al, Ba, Be, C, Ca, Cs, F, Ge, H, K, Li, N, Na, O, Si

Source Data : https://doi.org/10.24435/materialscloud:cv-zd

Source Pub. : https://doi.org/10.1038/s41597-022-01160-5

# Configurations : 12,929

# Atoms : 1,841,496

# Elements : 15

Methods : DFT-revPBE+D3(BJ)

Software : BAND

Downloads : 17

BOTnet_ACAC_2022_train_300K_MD

Download Original Data Files 220.7 KB

Download Dataset Parquet Files 567.2 KB

Download Dataset XYZ Files 229.7 KB

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Description :

500 decorrelated geometries sampled from 300 K xTB MD run. Acetylacetone dataset generated from a long molecular dynamics simulation at 300 K using a ...

Authors :

Ilyes Batatia, Simon Batzner, Dávid Péter Kovács, ...

Elements :

C, H, O

Source Data : https://github.com/davkovacs/BOTNet-datasets

Source Pub. : https://doi.org/10.1038/s42256-024-00956-x

Other Links :

https://doi.org/10.48550/arXiv.2205.06643

# Configurations : 500

# Atoms : 7,500

# Elements : 3

Methods : DFT-PBE+D3

Software : ORCA 5.0

Downloads : 16

HO_LiMoNiTi_NPJCM_2020_bulk_water_train_test

Download Original Data Files 3.8 MB

Download Dataset Parquet Files 6.7 MB

Download Dataset XYZ Files 4.2 MB

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Description :

Training and testing configurations of bulk water from HO_LiMoNiTi_NPJCM_2020 used in the training of an ANN, whereby total energy is extrapolated by ...

Authors :

April M. Cooper, Johannes Kästner, Alexander Urban...

Elements :

H, O

Source Data : https://doi.org/10.24435/materialscloud:2020.0037/v1

Source Pub. : https://doi.org/10.1038/s41524-020-0323-8

# Configurations : 700

# Atoms : 134,400

# Elements : 2

Methods : DFT-revPBE+D3

Software : VASP

Downloads : 16

AlNiCu_AIP_2020

Download Original Data Files 197.1 KB

Download Dataset Parquet Files 321.4 KB

Download Dataset XYZ Files 70.1 KB

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Description :

This dataset is formed from two parts: single-species datasets for Al, Ni, and Cu from the NOMAD Encyclopedia and multi-species datasets that include ...

Authors :

Berk Onat, Christoph Ortner, James R. Kermode

Elements :

Al, Cu, Ni

Source Data : https://github.com/DescriptorZoo/sensitivity-dimensionality-results

Source Pub. : https://doi.org/10.1063/5.0016005

# Configurations : 1,016

# Atoms : 4,646

# Elements : 3

Methods : DFT-undefined

Software : GPAW, VASP, exciting, FHI-aims

Downloads : 16

SAIT_semiconductors_ACS_2023_SiN_raw

Download Original Data Files 137.8 MB

Download Dataset Parquet Files 251.3 MB

Download Dataset XYZ Files 708.0 KB

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Description :

Structures from the SAIT_semiconductors_ACS_2023_SiN dataset, separated into N-only, Si-only, SiN, and out-of-domain melt, quench and relax configurat...

Authors :

Geonu Kim, Byunggook Na, Gunhee Kim, Hyuntae Cho, ...

Elements :

N, Si

Source Data : https://github.com/SAITPublic/MLFF-Framework

Source Pub. : https://openreview.net/forum?id=hr9Bd1A9Un

# Configurations : 88,111

# Atoms : 5,201,559

# Elements : 2

Methods : DFT-PBE

Software : VASP

Downloads : 16

JARVIS_2DMatPedia

Download Original Data Files 1.2 MB

Download Dataset Parquet Files 4.2 MB

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Description :

The JARVIS-2DMatPedia dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This subset contains con...

Authors :

Jun Zhou, Lei Shen, Miguel Dias Costa, Kristin A. ...

Elements :

Ac, Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl...

Source Data : https://ndownloader.figshare.com/files/26789006

Source Pub. : https://doi.org/10.1038/s41597-019-0097-3

Other Links :

https://jarvis.nist.gov/

# Configurations : 6,351

# Atoms : 66,295

# Elements : 83

Methods : DFT-optB88-vdW

Software : VASP

Downloads : 16

Ag-PBE_MSMSE_2021

Download Original Data Files 7.5 MB

Download Dataset Parquet Files 6.3 MB

Download Dataset XYZ Files 4.2 MB

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Description :

Approximately 7,600 configurations of Ag used as part of a training dataset for a DP-GEN-based ML model for a Ag-Au nanoalloy potential.

Authors :

Yinan Wang, Xiaoyang Wang, Linfeng Zhang, Ben Xu, ...

Elements :

Source Data : https://www.aissquare.com/datasets/detail?pageType=datasets&name=Ag-PBE

Source Pub. : https://doi.org/10.1088/1361-651X/ac4002

Other Links :

https://doi.org/10.48550/arXiv.2108.06232

# Configurations : 7,589

# Atoms : 152,114

# Elements : 1

Methods : DFT-PBE+D3

Software : VASP

Downloads : 16

23-Single-Element-DNPs_RSCDD_2023-Mg

Download Original Data Files 8.0 MB

Download Dataset Parquet Files 2.9 MB

Download Dataset XYZ Files 1.7 MB

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Description :

Configurations of Mg from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purp...

Authors :

Christopher M. Andolina, Wissam A. Saidi

Elements :

Source Data : https://github.com/saidigroup/23-Single-Element-DNPs

Source Pub. : https://doi.org/10.1039/D3DD00046J

# Configurations : 2,938

# Atoms : 57,353

# Elements : 1

Methods : DFT-PBE

Software : VASP

Downloads : 16

OMol25_train_neutral

Download Original Data Files 107.7 GB

Download Dataset Parquet Files 55.2 GB

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Description :

The Train neutral set from OMol25. From the dataset creator: OMol25 represents the largest high quality molecular DFT dataset spanning biomolecules, m...

Authors :

Daniel S. Levine, Muhammed Shuaibi, Evan Walter Cl...

Elements :

B, Br, C, Ca, Cl, F, H, I, K, Li, Mg, N, Na, O, P, S, Si

Source Data : https://huggingface.co/facebook/OMol25

Source Pub. : https://doi.org/10.48550/arXiv.2505.08762

# Configurations : 34,335,828

# Atoms : 929,562,799

# Elements : 17

Methods : DFT-ωB97M-V

Software : ORCA

Downloads : 16

Cu_FHI-aims_NPJCM_2021

Download Original Data Files 9.9 MB

Download Dataset Parquet Files 30.9 MB

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Description :

Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variant...

Authors :

Yury Lysogorskiy, Cas van der Oord, Anton Bochkare...

Elements :

Source Data : https://doi.org/10.5281/zenodo.4734035

Source Pub. : https://doi.org/10.1038/s41524-021-00559-9

# Configurations : 46,327

# Atoms : 307,430

# Elements : 1

Methods : DFT-PBE

Software : FHI-aims

Downloads : 16

adatoms_on_single-layer_graphene_PRR2021

Download Original Data Files 1.2 GB

Download Dataset Parquet Files 40.9 KB

Download Dataset XYZ Files 11.3 KB

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Description :

This dataset consists of graphene superlattices with tungsten adatoms with properties calculated at the DFT level of theory. The authors modeled the p...

Authors :

Anastasiia Skurativska, Stepan S. Tsirkin, Fabian ...

Elements :

C, Cr, Ir, Mo, Nb, Os, Re, Rh, Ru, Ta, W

Source Data : https://doi.org/10.24435/materialscloud:bj-bh

Source Pub. : http://doi.org/10.1103/PhysRevResearch.3.L032003

# Configurations : 18

# Atoms : 774

# Elements : 11

Methods : DFT-PBE

Software : VASP

Downloads : 15

OMat24_validation_aimd-from-PBE-3000-nvt

Download Original Data Files 370.2 MB

Download Dataset Parquet Files 258.9 MB

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Description :

The val_aimd-from-PBE-3000-nvt validation split of OMat24 (Open Materials 2024). OMat24 is a large-scale open dataset of density functional theory (DF...

Authors :

Luis Barroso-Luque, Muhammed Shuaibi, Xiang Fu, Br...

Elements :

Ac, Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl...

Source Data : https://fair-chem.github.io/inorganic_materials/datasets/omat24.html

Source Pub. : https://doi.org/10.48550/arXiv.2410.12771

Other Links :

https://doi.org/10.1002/adma.202210788 https://huggingface.co/datasets/fairchem/OMAT24

# Configurations : 76,478

# Atoms : 5,186,115

# Elements : 84

Methods : DFT-PBE+U

Software : VASP

Downloads : 15

Si-H-GAP_validation

Download Original Data Files 587.4 KB

Download Dataset Parquet Files 708.2 KB

Download Dataset XYZ Files 333.7 KB

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Description :

A set of validation configurations of hydrogenated liquid and amorphous silicon from the datasets for Si-H-GAP. These configurations served to augment...

Authors :

Davis Unruh, Reza Vatan Meidanshahi, Stephen M. Go...

Elements :

H, Si

Source Data : https://github.com/dgunruh/Si-H-GAP

Source Pub. : https://doi.org/10.1103/PhysRevMaterials.6.065603

# Configurations : 150

# Atoms : 23,000

# Elements : 2

Methods : DFT-PBE

Software : Quantum ESPRESSO

Downloads : 14

solvated_protein_fragments_JCTC_2019

Download Original Data Files 1.4 GB

Download Dataset Parquet Files 2.2 GB

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Description :

The solvated protein fragments dataset was generated as a partner benchmark dataset, along with SN2, for measuring the performance of machine learning...

Authors :

Oliver T. Unke, Markus Meuwly

Elements :

C, H, N, O, S

Source Data : https://doi.org/10.5281/zenodo.2605372

Source Pub. : https://doi.org/10.1021/acs.jctc.9b00181

# Configurations : 2,730,942

# Atoms : 58,390,211

# Elements : 5

Methods : DFT-revPBE+D3(BJ)

Software : ORCA 4.0.1

Downloads : 14

JARVIS_DFT_2D_3_12_2021

Download Original Data Files 5.6 MB

Download Dataset Parquet Files 4.7 MB

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Description :

The DFT-2D-3-12-2021 dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This subset contains ...

Authors :

Kamal Choudhary, Kevin F. Garrity, Andrew C. E. Re...

Elements :

Ac, Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl...

Source Data : https://ndownloader.figshare.com/files/26808917

Source Pub. : https://doi.org/10.1038/s41524-020-00440-1

Other Links :

https://jarvis.nist.gov/

# Configurations : 887

# Atoms : 6,230

# Elements : 81

Methods : DFT-optB88-vdW, DFT-TBmBJ

Software : VASP

Downloads : 14

HO_LiMoNiTi_NPJCM_2020_water_clusters

Download Original Data Files 1.4 MB

Download Dataset Parquet Files 2.4 MB

Download Dataset XYZ Files 983.8 KB

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Description :

Configurations of water clusters from HO_LiMoNiTi_NPJCM_2020 used in the training of an ANN, whereby total energy is extrapolated by a Taylor expansio...

Authors :

April M. Cooper, Johannes Kästner, Alexander Urban...

Elements :

H, O

Source Data : https://doi.org/10.24435/materialscloud:2020.0037/v1

Source Pub. : https://doi.org/10.1038/s41524-020-0323-8

# Configurations : 1,847

# Atoms : 33,246

# Elements : 2

Methods : DFT-BLYP+D3

Software : VASP

Downloads : 14

GST_GAP_22_extended

Download Original Data Files 10.1 MB

Download Dataset Parquet Files 13.8 MB

Download Dataset XYZ Files 10.1 MB

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Description :

The extended training dataset for GST_GAP_22, calculated using the PBEsol functional. New configurations, simulated under external electric fields, we...

Authors :

Yuxing Zhou, Wei Zhang, Evan Ma, Volker L. Deringe...

Elements :

Ge, Sb, Te

Source Data : https://doi.org/10.5281/zenodo.8208202

Source Pub. : https://doi.org/10.1038/s41928-023-01030-x

# Configurations : 2,913

# Atoms : 398,991

# Elements : 3

Methods : DFT-PBEsol

Software : CASTEP

Downloads : 14

Mg_edmonds_2022

Download Original Data Files 129.5 MB

Download Dataset Parquet Files 9.2 MB

Download Dataset XYZ Files 3.4 MB

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Description :

16748 configurations of magnesium with gathered energy, stress and forces at the DFT level of theory.

Authors :

Marvin Poul

Elements :

Source Data : https://doi.org/10.17617/3.A3MB7Z

Source Pub. : https://doi.org/10.1103/PhysRevB.107.104103

# Configurations : 16,746

# Atoms : 78,239

# Elements : 1

Methods : DFT-PBE

Software : VASP 5.4.4

Downloads : 14

DFT_polymorphs_PNAS_2022_PBE_TS_benzene_test

Download Original Data Files 807.9 KB

Download Dataset Parquet Files 1.8 MB

Download Dataset XYZ Files 832.1 KB

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Description :

Benzene test PBE-TS dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid, and gly...

Authors :

Venkat Kapil, Edgar A. Engel

Elements :

C, H

Source Data : https://doi.org/10.24435/materialscloud:vp-jf

Source Pub. : https://doi.org/10.1073/pnas.2111769119

Other Links :

https://github.com/venkatkapil24/data_molecular_fluctuations

# Configurations : 1,000

# Atoms : 29,736

# Elements : 2

Methods : DFT-PBE+TS

Software : Quantum ESPRESSO v6.3

Downloads : 13

HPt_NC_2022

Download Original Data Files 102.4 MB

Download Dataset Parquet Files 127.6 MB

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Description :

A training dataset of 90,000 configurations with interaction properties between H2 and Pt(111) surfaces.

Authors :

Jonathan Vandermause, Yu Xie, Jin Soo Lim, Cameron...

Elements :

H, Pt

Source Data : https://doi.org/10.24435/materialscloud:r0-84

Source Pub. : https://doi.org/10.1038/s41467-022-32294-0

# Configurations : 90,731

# Atoms : 5,705,442

# Elements : 2

Methods : DFT-PBE

Software : VASP

Downloads : 13

OC20_S2EF_train_20M

Download Original Data Files 36.0 GB

Download Dataset Parquet Files 69.6 GB

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Description :

OC20_S2EF_train_20M is the 20 million structure training subset of the OC20 Structure to Energy and Forces dataset. Features include potential energy,...

Authors :

Lowik Chanussot, Abhishek Das, Siddharth Goyal, Th...

Elements :

Ag, Al, As, Au, B, Bi, C, Ca, Cd, Cl, Co, Cr, Cs, Cu, Fe...

Source Data : https://fair-chem.github.io/catalysts/datasets/oc20.html

Source Pub. : https://doi.org/10.1021/acscatal.0c04525

# Configurations : 20,000,000

# Atoms : 1,465,265,878

# Elements : 56

Methods : DFT-rPBE

Software : VASP

Downloads : 13

COLL_test

Download Original Data Files 3.0 MB

Download Dataset Parquet Files 7.5 MB

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Description :

Test set from COLL. Consists of configurations taken from molecular collisions of different small organic molecules. Energies and forces for 140,000 r...

Authors :

Johannes Gasteiger, Shankari Giri, Johannes T. Mar...

Elements :

C, H, O

Source Data : https://doi.org/10.6084/m9.figshare.13289165.v1

Source Pub. : https://doi.org/10.48550/arXiv.2011.14115

# Configurations : 9,480

# Atoms : 97,886

# Elements : 3

Methods : DFT-revPBE+D3

Software : ORCA

Downloads : 13

JARVIS_Materials_Project_84K

Download Original Data Files 452.6 MB

Download Dataset Parquet Files 451.1 MB

Download Dataset XYZ Files 34.2 MB

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Description :

The JARVIS_Materials_Project_84K dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This subs...

Authors :

Anubhav Jain, Shyue Ping Ong, Geoffroy Hautier, We...

Elements :

Ac, Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce...

Source Data : https://ndownloader.figshare.com/files/24979850

Source Pub. : https://doi.org/10.1063/1.4812323

Other Links :

https://jarvis.nist.gov/

# Configurations : 83,416

# Atoms : 2,339,728

# Elements : 89

Methods : DFT-undefined

Software : VASP

Downloads : 12

OrbNet_Denali

Download Original Data Files 2.6 GB

Download Dataset Parquet Files 3.3 GB

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Description :

All DFT single-point calculations for the OrbNet Denali training set were carried out in Entos Qcore version 0.8.17 at the ωB97X-D3/def2-TZVP level of...

Authors :

Anders S. Christensen, Sai Krishna Sirumalla, Zhuo...

Elements :

B, Br, C, Ca, Cl, F, H, I, K, Li, Mg, N, Na, O, P, S, Si

Source Data : https://doi.org/10.6084/m9.figshare.14883867.v2

Source Pub. : https://doi.org/10.1063/5.0061990

# Configurations : 2,337,230

# Atoms : 104,937,852

# Elements : 17

Methods : DFT-ωB97X+D3

Software : ENTOS QCORE 0.8.17

Downloads : 12

Graphene-hBN_and_Graphene-Graphene_QMC

Download Original Data Files 7.8 KB

Download Dataset Parquet Files 51.8 KB

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Description :

The QMC-calculated split of the Graphene-hBN_and_Graphene-Graphene dataset. This dataset family (see other Graphene-hBN_and_Graphene_Graphene datasets...

Authors :

Kittithat Krongchon, Lucas K. Wagner, Tawfiqur Rak...

Elements :

B, C, N

Source Pub. : https://doi.org/10.1103/xkwm-zd77

Other Links :

https://doi.org/10.18126/wms3-v894

# Configurations : 75

# Atoms : 2,700

# Elements : 3

Methods : IP-QMC

Software : QMCPACK

Downloads : 11

Ferrimagnetism_induced_by_thermal_vibrations_in_oxygen-deficient_manganite_heterostructures

Download Original Data Files 2.3 GB

Download Dataset Parquet Files 155.0 KB

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Description :

Data from the paper 'Ferrimagnetism induced by thermal vibrations in oxygen-deficient manganite heterostructures'. Includes Quantum ESPRESSO calculati...

Authors :

Moloud Kaviani, Chiara Ricca, Ulrich Aschauer

Elements :

Ca, Mn, O, Sr

Source Data : https://doi.org/10.24435/materialscloud:9q-vd

Source Pub. : https://doi.org/10.1103/2266-h6bk

Other Links :

https://doi.org/10.48550/arXiv.2405.04630

# Configurations : 11,594

# Atoms : 459,546

# Elements : 4

Methods : DFT-PBEsol+U

Software : Quantum ESPRESSO

Downloads : 11

Massive_Atomic_Diversity_MAD_bench_mad

Download Original Data Files 1.6 MB

Download Dataset Parquet Files 2.9 MB

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Description :

The MAD benchmark dataset, containing a selection of MAD test, MPtrj, Alexandria, SPICE, MD22 and OC2020 datasets, computed with MAD DFT settings. Par...

Authors :

Arslan Mazitov, Sofiia Chorna, Guillaume Fraux, Ma...

Elements :

Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl, Co...

Source Data : https://doi.org/10.24435/materialscloud:vd-e8

Source Pub. : https://doi.org/10.48550/arXiv.2506.19674

# Configurations : 1,884

# Atoms : 44,748

# Elements : 81

Methods : DFT-PBEsol

Software : VASP

Downloads : 11

JARVIS_ALIGNN_FF

Download Original Data Files 57.5 MB

Download Dataset Parquet Files 214.0 MB

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Description :

The JARVIS_ALIGNN_FF dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset is a subset ...

Authors :

Kamal Choudhary, Brian DeCost, Lily Major, Keith B...

Elements :

Ac, Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce...

Source Data : https://ndownloader.figshare.com/files/38522315

Source Pub. : https://doi.org/10.1039/D2DD00096B

Other Links :

https://github.com/usnistgov/alignn https://jarvis.nist.gov/

# Configurations : 304,146

# Atoms : 3,178,329

# Elements : 89

Methods : IP-ALIGNN-FF

Software : VASP

Downloads : 11

OMol25_validation

Download Original Data Files 21.3 GB

Download Dataset Parquet Files 14.2 GB

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Description :

The validation set from OMol25. From the dataset creator: OMol25 represents the largest high quality molecular DFT dataset spanning biomolecules, meta...

Authors :

Daniel S. Levine, Muhammed Shuaibi, Evan Walter Cl...

Elements :

Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl...

Source Data : https://huggingface.co/facebook/OMol25

Source Pub. : https://doi.org/10.48550/arXiv.2505.08762

# Configurations : 2,762,021

# Atoms : 283,298,012

# Elements : 83

Methods : DFT-ωB97M-V

Software : ORCA

Downloads : 11

OMat24_train_rattled_300

Download Original Data Files 10.6 GB

Download Dataset Parquet Files 6.6 GB

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Description :

The rattled-300 training split of OMat24 (Open Materials 2024). OMat24 is a large-scale open dataset of density functional theory (DFT) calculations. ...

Authors :

Luis Barroso-Luque, Muhammed Shuaibi, Xiang Fu, Br...

Elements :

Ac, Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce...

Source Data : https://fair-chem.github.io/inorganic_materials/datasets/omat24.html

Source Pub. : https://doi.org/10.48550/arXiv.2410.12771

Other Links :

https://doi.org/10.1002/adma.202210788 https://huggingface.co/datasets/fairchem/OMAT24

# Configurations : 6,319,089

# Atoms : 89,791,992

# Elements : 88

Methods : DFT-PBE+U

Software : VASP

Downloads : 11

Graphene-hBN_and_Graphene-Graphene_DFT_D3

Download Original Data Files 44.2 KB

Download Dataset Parquet Files 192.2 KB

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Description :

The DFT with D3 vdW corrections split of the Graphene-hBN_and_Graphene-Graphene dataset. This dataset family (see other Graphene-hBN_and_Graphene_Grap...

Authors :

Kittithat Krongchon, Lucas K. Wagner, Tawfiqur Rak...

Elements :

B, C, N

Source Pub. : https://doi.org/10.1103/xkwm-zd77

Other Links :

https://doi.org/10.18126/wms3-v894

# Configurations : 368

# Atoms : 13,248

# Elements : 3

Methods : DFT-PBE+D3

Software : Quantum ESPRESSO

Downloads : 10

Graphene-hBN_and_Graphene-Graphene_DFT_D2

Download Original Data Files 44.2 KB

Download Dataset Parquet Files 192.5 KB

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Description :

The DFT with D2 vdW corrections split of the Graphene-hBN_and_Graphene-Graphene dataset. This dataset family (see other Graphene-hBN_and_Graphene_Grap...

Authors :

Kittithat Krongchon, Lucas K. Wagner, Tawfiqur Rak...

Elements :

B, C, N

Source Pub. : https://doi.org/10.1103/xkwm-zd77

Other Links :

https://doi.org/10.18126/wms3-v894

# Configurations : 368

# Atoms : 13,248

# Elements : 3

Methods : DFT-PBE+D2

Software : Quantum ESPRESSO

Downloads : 10

ChIMES_C_2.0-Small_2025

Download Original Data Files 11.1 MB

Download Dataset Parquet Files 4.8 MB

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Description :

The ChIMES C 2.0 Small dataset consists of initial structures of carbon calculated at the DFT level using VASP and trajectories produced using the ChI...

Authors :

Rebecca K. Lindsey, Nir Goldman, Laurence E. Fried

Elements :

Source Pub. : https://doi.org/10.1038/s41524-024-01497-y

Other Links :

https://github.com/rk-lindsey/chimes_calculator https://github.com/rk-lindsey/chimes_lsq

# Configurations : 601

# Atoms : 117,976

# Elements : 1

Methods : DFT-PBE

Software : ChIMES

Downloads : 10

Massive_Atomic_Diversity_MAD_test

Download Original Data Files 8.5 MB

Download Dataset Parquet Files 13.0 MB

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Description :

The test split of the MAD (Massive Atomic Diversity) dataset. From the creators: Starting from relatively small sets of stable structures, the dataset...

Authors :

Arslan Mazitov, Sofiia Chorna, Guillaume Fraux, Ma...

Elements :

Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl...

Source Data : https://doi.org/10.24435/materialscloud:vd-e8

Source Pub. : https://doi.org/10.48550/arXiv.2506.19674

# Configurations : 9,546

# Atoms : 259,376

# Elements : 85

Methods : DFT-PBEsol

Software : VASP

Downloads : 10

OC20_S2EF_val_ood_ads

Download Original Data Files 1.8 GB

Download Dataset Parquet Files 3.2 GB

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Description :

OC20_S2EF_val_ood_ads is the out-of-domain validation set of the OC20 Structure to Energy and Forces (S2EF) dataset featuring unseen adsorbate. Featur...

Authors :

Lowik Chanussot, Abhishek Das, Siddharth Goyal, Th...

Elements :

Ag, Al, As, Au, B, Bi, C, Ca, Cd, Cl, Co, Cr, Cs, Cu, Fe...

Source Data : https://fair-chem.github.io/catalysts/datasets/oc20.html

Source Pub. : https://doi.org/10.1021/acscatal.0c04525

# Configurations : 999,838

# Atoms : 72,858,155

# Elements : 56

Methods : DFT-rPBE

Software : VASP

Downloads : 10

Hessian_QM9

Download Original Data Files 6.3 GB

Download Dataset Parquet Files 152.2 MB

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Description :

Hessian QM9 is the first database of equilibrium configurations and numerical Hessian matrices, consisting of 41,645 molecules from the QM9 dataset at...

Authors :

Nicholas J. Williams, Lara Kabalan, Ljiljana Stoja...

Elements :

C, F, H, N, O

Source Data : https://doi.org/10.6084/m9.figshare.26363959.v4

Source Pub. : https://doi.org/10.1038/s41597-024-04361-2

# Configurations : 166,580

# Atoms : 3,063,848

# Elements : 5

Methods : DFT-ωB97X

Software : NWChem

Downloads : 8

Massive_Atomic_Diversity_MAD_train

Download Original Data Files 68.1 MB

Download Dataset Parquet Files 97.6 MB

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Description :

The training split of the MAD (Massive Atomic Diversity) dataset. From the creators: Starting from relatively small sets of stable structures, the dat...

Authors :

Arslan Mazitov, Sofiia Chorna, Guillaume Fraux, Ma...

Elements :

Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl...

Source Data : https://doi.org/10.24435/materialscloud:vd-e8

Source Pub. : https://doi.org/10.48550/arXiv.2506.19674

# Configurations : 76,482

# Atoms : 2,064,229

# Elements : 85

Methods : DFT-PBEsol

Software : VASP

Downloads : 8

Finding_new_crystal_compounds_using_chemical_similarity

Download Original Data Files 138.0 MB

Download Dataset Parquet Files 140.9 MB

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Description :

This is the dataset from npj Comp. Mater 7, 12 (2021), 'Predicting stable crystalline compounds using chemical similarity'. Stable crystal structure c...

Authors :

Hai-Chen Wang, Silvana Botti, Miguel A. L. Marques

Elements :

Ac, Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl...

Source Data : https://alexandria.icams.rub.de/

Source Pub. : https://doi.org/10.1038/s41524-020-00481-6

# Configurations : 219,310

# Atoms : 1,711,271

# Elements : 85

Methods : DFT-PBE

Software : VASP

Downloads : 8

JARVIS_MEGNet

Download Original Data Files 386.7 MB

Download Dataset Parquet Files 387.8 MB

Download Dataset XYZ Files 30.9 MB

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Description :

The JARVIS-MEGNet dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This subset contains configu...

Authors :

Chi Chen, Weike Ye, Yunxing Zuo, Chen Zheng, Shyue...

Elements :

Ac, Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce...

Source Data : https://ndownloader.figshare.com/files/26724977

Source Pub. : https://doi.org/10.1021/acs.chemmater.9b01294

Other Links :

https://jarvis.nist.gov/

# Configurations : 69,215

# Atoms : 2,070,556

# Elements : 89

Methods : DFT-PBE

Software : VASP

Downloads : 8

ZIF-4_Amorphous_Zeolitic_Imidazolate_Frameworks_2023

Download Original Data Files 8.8 GB

Download Dataset Parquet Files 15.4 GB

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Description :

This dataset contains four trajectories of amorphous zeolitic imidazolate frameworks (ZIF-4), liquids calculated at four different volumes and at tem...

Authors :

Nicolas Castel, Dune Andre, Connor Edwards, Jack D...

Elements :

C, H, N, Zn

Source Data : https://doi.org/10.5281/zenodo.10015594

Source Pub. : https://doi.org/10.26434/chemrxiv-2023-8003d

# Configurations : 1,189,732

# Atoms : 323,607,104

# Elements : 4

Methods : DFT-PBE+D3

Software : CP2K

Downloads : 8

OMat24_validation_aimd-from-PBE-3000-npt

Download Original Data Files 287.0 MB

Download Dataset Parquet Files 201.7 MB

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Description :

The val_aimd-from-PBE-3000-npt validation split of OMat24 (Open Materials 2024). OMat24 is a large-scale open dataset of density functional theory (DF...

Authors :

Luis Barroso-Luque, Muhammed Shuaibi, Xiang Fu, Br...

Elements :

Ac, Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl...

Source Data : https://fair-chem.github.io/inorganic_materials/datasets/omat24.html

Source Pub. : https://doi.org/10.48550/arXiv.2410.12771

Other Links :

https://doi.org/10.1002/adma.202210788 https://huggingface.co/datasets/fairchem/OMAT24

# Configurations : 59,516

# Atoms : 4,036,396

# Elements : 85

Methods : DFT-PBE+U

Software : VASP

Downloads : 8

Massive_Atomic_Diversity_MAD_bench_mptrj

Download Original Data Files 1.9 MB

Download Dataset Parquet Files 3.5 MB

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Description :

The MAD benchmark dataset, containing a selection of MAD test, MPtrj, Alexandria, SPICE, MD22 and OC2020 datasets, computed with MPtrj DFT settings. P...

Authors :

Arslan Mazitov, Sofiia Chorna, Guillaume Fraux, Ma...

Elements :

Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl, Co...

Source Data : https://doi.org/10.24435/materialscloud:vd-e8

Source Pub. : https://doi.org/10.48550/arXiv.2506.19674

# Configurations : 2,114

# Atoms : 58,755

# Elements : 85

Methods : DFT-PBEsol

Software : VASP

Downloads : 7

ANI-1xnr

Download Original Data Files 182.0 MB

Download Dataset Parquet Files 1.3 GB

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Description :

ANI-1xnr was developed to train the ANI-1xnr model, intended to model reactive chemistry. Specifically, ANI-1xnr is meant to represent carbon solid-ph...

Authors :

Shuhao Zhang, Małgorzata Z. Makoś, Ryan B. Jadrich...

Elements :

C, H, N, O

Source Data : https://doi.org/10.6084/m9.figshare.22814579

Source Pub. : https://doi.org/10.1038/s41557-023-01427-3

# Configurations : 196,550

# Atoms : 27,209,270

# Elements : 4

Methods : KS-DFT-BLYP+D3

Software : CP2K

Downloads : 6

Massive_Atomic_Diversity_MAD_val

Download Original Data Files 8.5 MB

Download Dataset Parquet Files 12.9 MB

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Description :

The validation split of the MAD (Massive Atomic Diversity) dataset. From the creators: Starting from relatively small sets of stable structures, the d...

Authors :

Arslan Mazitov, Sofiia Chorna, Guillaume Fraux, Ma...

Elements :

Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl...

Source Data : https://doi.org/10.24435/materialscloud:vd-e8

Source Pub. : https://doi.org/10.48550/arXiv.2506.19674

# Configurations : 9,566

# Atoms : 257,052

# Elements : 85

Methods : DFT-PBEsol

Software : VASP

Downloads : 6

OMol25_train

Download Original Data Files 488.8 GB

Description :

The full-size training set from OMol25. From the dataset creator: OMol25 represents the largest high quality molecular DFT dataset spanning biomolecul...

Authors :

Daniel S. Levine, Muhammed Shuaibi, Evan Walter Cl...

Elements :

Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl...

Source Data : https://huggingface.co/facebook/OMol25

Source Pub. : https://doi.org/10.48550/arXiv.2505.08762

# Configurations : 101,666,280

# Atoms : 5,237,539,207

# Elements : 83

Methods : DFT-ωB97M-V

Software : ORCA

Downloads : 6

OMat24_train_rattled_1000_subsampled

Download Original Data Files 6.6 GB

Download Dataset Parquet Files 4.0 GB

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Description :

The rattled-1000-subsampled training split of OMat24 (Open Materials 2024). OMat24 is a large-scale open dataset of density functional theory (DFT) ca...

Authors :

Luis Barroso-Luque, Muhammed Shuaibi, Xiang Fu, Br...

Elements :

Ac, Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce...

Source Data : https://fair-chem.github.io/inorganic_materials/datasets/omat24.html

Source Pub. : https://doi.org/10.48550/arXiv.2410.12771

Other Links :

https://doi.org/10.1002/adma.202210788 https://huggingface.co/datasets/fairchem/OMAT24

# Configurations : 3,879,731

# Atoms : 55,648,760

# Elements : 89

Methods : DFT-PBE+U

Software : VASP

Downloads : 5

Open_Molecular_Crystals_2025_OMC25_validation

Download Original Data Files 8.1 GB

Download Dataset Parquet Files 5.6 GB

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Description :

The validation split of OMC25. Open Molecular Crystals 2025 (OMC25) is a molecular crystal dataset produced by Meta. The OE62 dataset was used as a so...

Authors :

Vahe Gharakhanyan, Luis Barroso-Luque, Yi Yang, Mu...

Elements :

B, Br, C, Cl, F, H, I, N, O, P, S, Si

Source Data : https://huggingface.co/facebook/OMC25

Source Pub. : https://doi.org/10.48550/arXiv.2508.02651

# Configurations : 1,386,816

# Atoms : 178,106,924

# Elements : 12

Methods : DFT-PBE

Software : VASP 6.3

Downloads : 4

OC20_S2EF_val_ood_both

Download Original Data Files 2.0 GB

Download Dataset Parquet Files 3.5 GB

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Description :

OC20_S2EF_val_ood_both is the out-of-domain validation set of the OC20 Structure to Energy and Forces (S2EF) dataset featuring both unseen catalyst co...

Authors :

Lowik Chanussot, Abhishek Das, Siddharth Goyal, Th...

Elements :

Ag, Al, As, Au, Bi, C, Ca, Cd, Cl, Co, Cr, Cs, Cu, Fe, G...

Source Data : https://fair-chem.github.io/catalysts/datasets/oc20.html

Source Pub. : https://doi.org/10.1021/acscatal.0c04525

# Configurations : 999,944

# Atoms : 84,604,635

# Elements : 55

Methods : DFT-rPBE

Software : VASP

Downloads : 4

OC20_IS2RES_train

Download Original Data Files 116.8 GB

Description :

This dataset contains all frames from the trajectories for the training configurations in the OC20 initial structure to relaxed energy (IS2RE) and ini...

Authors :

Lowik Chanussot, Abhishek Das, Siddharth Goyal, Th...

Elements :

Ag, Al, As, Au, B, Bi, C, Ca, Cd, Cl, Co, Cr, Cs, Cu, Fe...

Source Data : https://fair-chem.github.io/catalysts/datasets/oc20.html

Source Pub. : https://doi.org/10.1021/acscatal.0c04525

# Configurations : 92,897,924

# Atoms : 7,522,584,885

# Elements : 56

Methods : DFT-rPBE

Software : VASP

Downloads : 1

OC20_S2EF_train_all

Download Original Data Files 241.2 GB

Description :

OC20_S2EF_train_all is the ~63 million structure full training set of the OC20 Structure to Energy and Forces (S2EF) dataset. Features include energy,...

Authors :

Lowik Chanussot, Abhishek Das, Siddharth Goyal, Th...

Elements :

Ag, Al, As, Au, B, Bi, C, Ca, Cd, Cl, Co, Cr, Cs, Cu, Fe...

Source Data : https://fair-chem.github.io/catalysts/datasets/oc20.html

Source Pub. : https://doi.org/10.1021/acscatal.0c04525

# Configurations : 133,934,018

# Atoms : 9,810,895,377

# Elements : 56

Methods : DFT-rPBE

Software : VASP

Downloads : 1