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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: 448
OMol25_train_4M
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 :
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
Num. Configurations : 3,986,754
Num. Atoms : 218,680,957
Num. Elements : 83
Methods : DFT-ωB97M-V
Software : ORCA
Downloads :
367
PropMolFlow_QM9_CNOFH_2025
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 :
Elements :
C, F, H, N, O
Source Pub. :
https://arxiv.org/abs/2505.21469
Num. Configurations : 10,773
Num. Atoms : 205,304
Num. Elements : 5
Methods : DFT-B3LYP
Software : Gaussian 16
Downloads :
323
OC20_IS2RES_val_ood_ads
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 :
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
Num. Configurations : 4,883,196
Num. Atoms : 390,308,139
Num. Elements : 56
Methods : DFT-rPBE
Software : VASP
Downloads :
293
OC20_S2EF_train_2M
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 :
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
Num. Configurations : 2,000,000
Num. Atoms : 146,496,199
Num. Elements : 56
Methods : DFT-rPBE
Software : VASP
Downloads :
277
OC20_IS2RES_val_ood_cat
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 :
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
Num. Configurations : 5,151,015
Num. Atoms : 411,767,380
Num. Elements : 55
Methods : DFT-rPBE
Software : VASP
Downloads :
275
OC20_IS2RES_val_id
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 :
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
Num. Configurations : 5,024,223
Num. Atoms : 406,465,318
Num. Elements : 56
Methods : DFT-rPBE
Software : VASP
Downloads :
264
OC20_IS2RES_val_ood_both
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 :
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
Num. Configurations : 3,665,193
Num. Atoms : 308,297,930
Num. Elements : 55
Methods : DFT-rPBE
Software : VASP
Downloads :
256
Co-Co_coupling_at_liquid_water-Cu(100)_interfaces_JC2021
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 :
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
Num. Configurations : 1,671,061
Num. Atoms : 226,245,754
Num. Elements : 6
Methods : DFT-RPBE+D3
Software : VASP
Downloads :
241
Chig-AIMD_scaffold_train
Description :
Training configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We...
Authors :
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
Num. Configurations : 1,592,662
Num. Atoms : 264,381,892
Num. Elements : 4
Methods : DFT-M06-2X
Software : ORCA 4.2.1
Downloads :
184
Chig-AIMD_random_train
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 :
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
Num. Configurations : 1,592,677
Num. Atoms : 264,384,382
Num. Elements : 4
Methods : DFT-M06-2X
Software : ORCA 4.2.1
Downloads :
168
ANI-1x
Description :
ANI-1x contains DFT calculations for approximately 5 million molecular conformations. From an initial training set, an active learning method was used...
Authors :
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
Num. Configurations : 308,645
Num. Atoms : 5,229,919
Num. Elements : 4
Methods : DFT-ωB97X
Software : Gaussian 09
Downloads :
156
QM-22_n-tetradecane_train
Download Original Data files
303.0 MB
Download Dataset Parquet files
476.0 MB
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 :
Elements :
C, H
Source Data :
https://github.com/jmbowma/QM-22
Source Pub. :
https://doi.org/10.1021/acs.jctc.4c00932
Num. Configurations : 253,646
Num. Atoms : 11,160,424
Num. Elements : 2
Methods : DFT-B3LYP
Software : Gaussian 16
Downloads :
144
Matbench_mp_e_form
Download Original Data files
137.8 MB
Download Dataset Parquet files
128.4 MB
Description :
Matbench v0.1 test dataset for predicting DFT formation energy from structure. Adapted from Materials Project database. Entries having formation energ...
Authors :
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
Num. Configurations : 132,741
Num. Atoms : 3,869,238
Num. Elements : 84
Methods : DFT-undefined
Software : VASP
Downloads :
144
QM-22_Acetaldehyde_singlet
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 :
Elements :
C, H, O
Source Data :
https://github.com/jmbowma/QM-22
Source Pub. :
https://doi.org/10.1021/jz200719x
Num. Configurations : 202,518
Num. Atoms : 1,417,626
Num. Elements : 3
Methods : CCSD(T), MRCI
Software : MOLPRO
Downloads :
140
QM-22_n-syn-CH3CHOO
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 :
Elements :
C, H, O
Source Data :
https://github.com/jmbowma/QM-22
Source Pub. :
https://doi.org/10.1038/nchem.2488
Num. Configurations : 159,474
Num. Atoms : 1,275,792
Num. Elements : 3
Methods : CCSD(T)-F12b
Software : MOLPRO, MOLCAS
Downloads :
133
OMol25_neutral_validation
Description :
The neutral validation set from OMol25. From the dataset creator: OMol25 represents the largest high quality molecular DFT dataset spanning biomolecul...
Authors :
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
Num. Configurations : 27,697
Num. Atoms : 1,238,644
Num. Elements : 17
Methods : DFT-ωB97M-V
Software : ORCA
Downloads :
133
QM-22_Glycine
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 :
Elements :
C, H, N, O
Source Data :
https://github.com/jmbowma/QM-22
Source Pub. :
https://doi.org/10.1063/5.0037175
Num. Configurations : 70,099
Num. Atoms : 700,990
Num. Elements : 4
Methods : DFT-B3LYP
Software : MOLPRO
Downloads :
132
JARVIS_Open_Catalyst_All
Download Original Data files
434.4 MB
Download Dataset Parquet files
393.8 MB
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 :
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
Num. Configurations : 485,236
Num. Atoms : 37,726,627
Num. Elements : 56
Methods : DFT-rPBE
Software : VASP
Downloads :
132
Alex_MP-20_validation
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 :
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
Num. Configurations : 67,521
Num. Atoms : 647,222
Num. Elements : 76
Methods : DFT-PBE
Software : VASP
Downloads :
128
QM-22_n-tetradecane_test
Download Original Data files
140.4 MB
Download Dataset Parquet files
178.0 MB
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 :
Elements :
C, H
Source Data :
https://github.com/jmbowma/QM-22
Source Pub. :
https://doi.org/10.1021/acs.jctc.4c00932
Num. Configurations : 89,648
Num. Atoms : 5,375,749
Num. Elements : 2
Methods : DFT-B3LYP
Software : Gaussian 16
Downloads :
126
COMP6v2-B973c-def2mTZVP
Download Original Data files
129.8 MB
Download Dataset Parquet files
393.0 MB
Description :
COMP6v2-B973c-def2mTZVP is the portion of COMP6v2 calculated at the B973c/def2mTZVP level of theory. COmprehensive Machine-learning Potential (COMP6) ...
Authors :
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
Num. Configurations : 156,317
Num. Atoms : 3,785,763
Num. Elements : 7
Methods : DFT-B973c
Software : ORCA 4.2.1
Downloads :
120
OC20_S2EF_val_ood_cat
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 :
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
Num. Configurations : 999,809
Num. Atoms : 74,059,718
Num. Elements : 55
Methods : DFT-rPBE
Software : VASP
Downloads :
118
Alexandria_geometry_optimization_paths_PBE_1D
Download Original Data files
343.8 MB
Download Dataset Parquet files
500.4 MB
Description :
The Alexandria Materials Database contains theoretical crystal structures in 1D, 2D and 3D discovered by machine learning approaches using DFT with PB...
Authors :
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
Num. Configurations : 614,833
Num. Atoms : 6,062,475
Num. Elements : 74
Methods : DFT-PBE
Software : VASP
Downloads :
117
COMP6v2-wB97MV-def2TZVPP
Description :
COMP6v2-wB97MV-def2TZVPP is the portion of COMP6v2 calculated at the wB97MV/def2TZVPP level of theory. COmprehensive Machine-learning Potential (COMP6...
Authors :
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
Num. Configurations : 156,338
Num. Atoms : 3,786,615
Num. Elements : 7
Methods : DFT-ωB97M-V
Software : ORCA 4.2.1
Downloads :
116
sAlex_validation
Download Original Data files
393.0 MB
Download Dataset Parquet files
356.1 MB
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 :
Elements :
Ac, Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl...
Source Pub. :
https://doi.org/10.48550/arXiv.2410.12771
Num. Configurations : 547,885
Num. Atoms : 5,670,890
Num. Elements : 86
Methods : DFT-PBE+U
Software : VASP
Downloads :
115
Alex_MP-20_test
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 :
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
Num. Configurations : 67,521
Num. Atoms : 647,769
Num. Elements : 76
Methods : DFT-PBE
Software : VASP
Downloads :
112
AENET_liquid_water_dataset_JCP2021
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...
Authors :
Elements :
H, O
Source Data :
https://doi.org/10.24435/materialscloud:dx-ct
Source Pub. :
http://doi.org/10.1063/5.0063880
Num. Configurations : 9,188
Num. Atoms : 1,788,096
Num. Elements : 2
Methods : DFT-revPBE+D3
Software : CP2K
Downloads :
108
QM-22_Acetaldehyde_triplet
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 :
Elements :
C, H, O
Source Data :
https://github.com/jmbowma/QM-22
Source Pub. :
https://doi.org/10.1021/acs.jctc.8b00298
Num. Configurations : 51,530
Num. Atoms : 360,710
Num. Elements : 3
Methods : CCSD(T)
Software : MOLPRO
Downloads :
106
Chig-AIMD_random_test
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 :
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
Num. Configurations : 198,983
Num. Atoms : 33,031,178
Num. Elements : 4
Methods : DFT-M06-2X
Software : ORCA 4.2.1
Downloads :
104
OC20_S2EF_val_id
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 :
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
Num. Configurations : 999,866
Num. Atoms : 73,147,343
Num. Elements : 56
Methods : DFT-rPBE
Software : VASP
Downloads :
102
QM-22_H2CO_to_cis_and_trans_HCOH
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 :
Elements :
C, H, O
Source Data :
https://github.com/jmbowma/QM-22
Source Pub. :
https://doi.org/10.1021/acs.jctc.8b00298
Num. Configurations : 34,750
Num. Atoms : 139,000
Num. Elements : 3
Methods : MRCI
Software : MOLPRO
Downloads :
101
QM-22_Hydronium
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 :
Elements :
H, O
Source Data :
https://github.com/jmbowma/QM-22
Source Pub. :
https://doi.org/10.1021/acs.jctc.8b00298
Num. Configurations : 32,141
Num. Atoms : 128,564
Num. Elements : 2
Methods : CCSD(T), MRCI
Software : MOLPRO
Downloads :
101
QM-22_Malonaldehyde
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 :
Elements :
C, H, O
Source Data :
https://github.com/jmbowma/QM-22
Source Pub. :
https://doi.org/10.1063/1.2937732
Num. Configurations : 11,145
Num. Atoms : 100,305
Num. Elements : 3
Methods : CCSD(T)
Software : MOLPRO
Downloads :
99
OC22-IS2RE-Validation-out-of-domain
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 :
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
Num. Configurations : 520,744
Num. Atoms : 42,168,125
Num. Elements : 52
Methods : DFT-PBE+U
Software : VASP
Downloads :
98
JARVIS_OQMD_no_CFID
Description :
The JARVIS_OQMD_no_CFID dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contains ...
Authors :
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
Num. Configurations : 811,368
Num. Atoms : 5,015,282
Num. Elements : 89
Methods : DFT-PBE
Software : VASP
Downloads :
98
QM-22_Ethanol
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 :
Elements :
C, H, O
Source Data :
https://github.com/jmbowma/QM-22
Source Pub. :
https://doi.org/10.1063/5.0080506
Num. Configurations : 11,011
Num. Atoms : 99,099
Num. Elements : 3
Methods : DFT-B3LYP
Software : Gaussian 16
Downloads :
97
JARVIS_QE_TB
Download Original Data files
165.3 MB
Download Dataset Parquet files
597.9 MB
Description :
The QE-TB dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This subset contains configurati...
Authors :
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
Num. Configurations : 829,576
Num. Atoms : 2,578,920
Num. Elements : 64
Methods : DFT-PBEsol
Software : Quantum ESPRESSO
Downloads :
96
rMD17
Description :
A dataset of 10 molecules (aspirin, azobenzene, benzene, ethanol, malonaldehyde, naphthalene, paracetamol, salicylic, toluene, uracil) with 100,000 st...
Authors :
Elements :
C, H, N, O
Source Data :
https://doi.org/10.6084/m9.figshare.12672038.v3
Source Pub. :
https://doi.org/10.48550/arXiv.2007.09593
Num. Configurations : 999,906
Num. Atoms : 15,598,381
Num. Elements : 4
Methods : DFT-PBE
Software : ORCA 4.0.1
Downloads :
94
QM-22_N-methyl_acetamide
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 :
Elements :
C, H, N, O
Source Data :
https://github.com/jmbowma/QM-22
Source Pub. :
https://doi.org/10.1063/1.5119348
Num. Configurations : 6,607
Num. Atoms : 79,284
Num. 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
476.0 MB
Download Dataset XYZ files
9.2 MB
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 :
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
Num. Configurations : 47,036
Num. Atoms : 465,994
Num. Elements : 89
Methods : DFT-optB88-vdW, DFT-TBmBJ
Software : VASP
Downloads :
90
QM-22_OCHCO_cation
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 :
Elements :
C, H, O
Source Data :
https://github.com/jmbowma/QM-22
Source Pub. :
https://doi.org/10.1021/acs.jctc.8b00298
Num. Configurations : 7,800
Num. Atoms : 39,000
Num. Elements : 3
Methods : CCSD(T)
Software : MOLPRO
Downloads :
89
QM-22_Tropolone
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 :
Elements :
C, H, O
Source Data :
https://github.com/jmbowma/QM-22
Source Pub. :
https://doi.org/10.1063/5.0011973
Num. Configurations : 6,768
Num. Atoms : 101,520
Num. Elements : 3
Methods : DFT-B3LYP
Software : Gaussian 16
Downloads :
89
QM-22_Methane
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 :
Elements :
C, H
Source Data :
https://github.com/jmbowma/QM-22
Source Pub. :
https://doi.org/10.1021/acs.jctc.9b00043
Num. Configurations : 9,000
Num. Atoms : 45,000
Num. Elements : 2
Methods : DFT-B3LYP
Software : MOLPRO
Downloads :
87
JARVIS_CFID_OQMD
Description :
The JARVIS_CFID_OQMD dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contains con...
Authors :
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
Num. Configurations : 459,943
Num. Atoms : 2,365,987
Num. Elements : 89
Methods : DFT-PBE
Software : VASP
Downloads :
81
23-Single-Element-DNPs_RSCDD_2023-Ag
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 :
Elements :
Ag
Source Data :
https://github.com/saidigroup/23-Single-Element-DNPs
Source Pub. :
https://doi.org/10.1039/D3DD00046J
Num. Configurations : 3,654
Num. Atoms : 99,918
Num. Elements : 1
Methods : DFT-PBE
Software : VASP
Downloads :
81
OC22-S2EF-Validation-in-domain
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 :
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
Num. Configurations : 405,444
Num. Atoms : 31,860,942
Num. Elements : 57
Methods : DFT-PBE+U
Software : VASP
Downloads :
80
ISO17_NC_2017
Download Original Data files
634.8 MB
Download Dataset Parquet files
706.8 MB
Description :
129 molecules of composition C7O2H10 from the QM9 dataset with 5000 conformational geometries apiece. Molecular dynamics data was simulated using the ...
Authors :
Elements :
C, H, O
Source Data :
http://quantum-machine.org/datasets/
Num. Configurations : 640,791
Num. Atoms : 12,175,029
Num. Elements : 3
Methods : DFT-PBE+TS
Software : FHI-aims
Downloads :
78
Forces_are_not_enough
Description :
Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine di...
Authors :
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
Num. Configurations : 294,980
Num. Atoms : 23,733,532
Num. Elements : 7
Methods : AMBER-03, DFT-PBE
Software : DLPOLY, i-PI, VASP, GROMACS
Downloads :
76
WS22_sma
Download Original Data files
88.5 MB
Download Dataset Parquet files
145.8 MB
Download Dataset XYZ files
61.2 MB
Description :
Configurations of sma from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geometries ...
Authors :
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
Num. Configurations : 120,028
Num. Atoms : 2,280,532
Num. Elements : 4
Methods : DFT-PBE0
Software : Gaussian 09
Downloads :
75
WS22_nitrophenol
Download Original Data files
71.6 MB
Download Dataset Parquet files
125.9 MB
Download Dataset XYZ files
48.7 MB
Description :
Configurations of nitrophenol from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geo...
Authors :
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
Num. Configurations : 119,995
Num. Atoms : 1,799,925
Num. Elements : 4
Methods : DFT-PBE0
Software : Gaussian 09
Downloads :
68
JARVIS-QM9-DGL
Description :
The JARVIS-QM9-DGL dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contains confi...
Authors :
Elements :
C, F, H, N, O
Source Data :
https://ndownloader.figshare.com/files/28541196
Source Pub. :
https://doi.org/10.1038/sdata.2014.22
Num. Configurations : 130,831
Num. Atoms : 2,358,210
Num. Elements : 5
Methods : DFT-B3LYP
Software : Gaussian 09
Downloads :
66
COMP6v2-wB97MD3BJ-def2TZVPP
Download Original Data files
172.9 MB
Download Dataset Parquet files
108.9 MB
Description :
COMP6v2-wB97MD3BJ-def2TZVPP is the portion of COMP6v2 calculated at the wB97MD3BJ/def2TZVPP level of theory. COmprehensive Machine-learning Potential ...
Authors :
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
Num. Configurations : 156,353
Num. Atoms : 3,787,055
Num. Elements : 7
Methods : DFT-ωB97M-V
Software : ORCA 4.2.1
Downloads :
66
Chig-AIMD_scaffold_test
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 :
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
Num. Configurations : 198,977
Num. Atoms : 33,030,182
Num. Elements : 4
Methods : DFT-M06-2X
Software : ORCA 4.2.1
Downloads :
63
SAIT_semiconductors_ACS_2023_HfO_raw
Download Original Data files
485.9 MB
Download Dataset Parquet files
858.6 MB
Description :
Structures from the SAIT_semiconductors_ACS_2023_HfO dataset, separated into crystal, out-of-domain, and random (generated by randomly distributing 32...
Authors :
Elements :
Hf, O
Source Data :
https://github.com/SAITPublic/MLFF-Framework
Source Pub. :
https://openreview.net/forum?id=hr9Bd1A9Un
Num. Configurations : 191,973
Num. Atoms : 18,429,408
Num. Elements : 2
Methods : DFT-PBE
Software : VASP
Downloads :
61
OC22-S2EF-Validation-out-of-domain
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 :
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
Num. Configurations : 457,249
Num. Atoms : 36,937,329
Num. Elements : 52
Methods : DFT-PBE+U
Software : VASP
Downloads :
60
CrCoNi_Cao_2022
Description :
Training dataset that captures chemical short-range order in equiatomic CrCoNi medium-entropy alloy published with our work Quantifying chemical short...
Authors :
Elements :
Co, Cr, Ni
Source Data :
https://github.com/yifan-henry-cao/MachineLearningPotential/blob/main/Training_datasets/Training_Cao_20220823.cfg
Source Pub. :
https://arxiv.org/abs/2311.01545
Num. Configurations : 1,257
Num. Atoms : 108,684
Num. Elements : 3
Methods : DFT-PBE
Software : VASP 6.2.1
Downloads :
60
Chig-AIMD_scaffold_val
Description :
Validation configurations from the 'scaffold' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. ...
Authors :
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
Num. Configurations : 198,978
Num. Atoms : 33,030,348
Num. Elements : 4
Methods : DFT-M06-2X
Software : ORCA 4.2.1
Downloads :
54
OC20_S2EF_train_200K
Download Original Data files
359.7 MB
Download Dataset Parquet files
710.8 MB
Description :
OC20_S2EF_train_200K is the 200K training split of the OC20 Structure to Energy and Forces (S2EF) task.
Authors :
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
Num. Configurations : 200,000
Num. Atoms : 14,631,937
Num. Elements : 56
Methods : DFT-rPBE
Software : VASP
Downloads :
54
xxMD-CASSCF_train
Download Original Data files
59.3 MB
Download Dataset Parquet files
139.1 MB
Download Dataset XYZ files
47.5 MB
Description :
Training dataset from xxMD-CASSCF. The xxMD (Extended Excited-state Molecular Dynamics) dataset is a comprehensive collection of non-adiabatic traject...
Authors :
Elements :
C, H, N, O, S
Source Data :
https://github.com/zpengmei/xxMD
Source Pub. :
https://doi.org/10.48550/arXiv.2308.11155
Num. Configurations : 43,393
Num. Atoms : 807,456
Num. Elements : 5
Methods : SA-CASSCF
Software : OpenMolcas 22.06
Downloads :
53
reactive_hydrogen_ACS_2023
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 :
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
Num. Configurations : 3,413
Num. Atoms : 191,104
Num. Elements : 2
Methods : DFT-SRP48
Software : FHI-aims
Downloads :
53
GFN-xTB_JCIM_2021
Download Original Data files
175.2 MB
Download Dataset Parquet files
255.2 MB
Description :
10,000 configurations of organosilicon compounds with energies predicted by an improved GFN-xTB Hamiltonian parameterization, using revPBE.
Authors :
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
Num. Configurations : 157,348
Num. Atoms : 4,021,653
Num. Elements : 10
Methods : DFT-revPBE
Software : ADF
Downloads :
52
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
Description :
Out-of-domain configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors ...
Authors :
Elements :
Hf, O
Source Data :
https://github.com/SAITPublic/MLFF-Framework
Source Pub. :
https://openreview.net/forum?id=hr9Bd1A9Un
Num. Configurations : 6,996
Num. Atoms : 671,616
Num. Elements : 2
Methods : DFT-PBE
Software : VASP
Downloads :
52
DeePMD_SE
Download Original Data files
585.7 MB
Download Dataset Parquet files
639.4 MB
Download Dataset XYZ files
711.7 MB
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 :
Elements :
Al, C, Co, Cr, Cu, Fe, Ge, H, Mn, Mo, N, Ni, O, Pt, S, S...
Source Pub. :
https://doi.org/10.48550/arXiv.1805.09003
Num. Configurations : 126,631
Num. Atoms : 26,210,897
Num. Elements : 17
Methods : DFT-PBE
Software : CP2K, Quantum ESPRESSO
Downloads :
51
H_nature_2022
Description :
Over 300,000 configurations in an expanded dataset of 19 hydrogen combustion reaction channels. Intrinsic reaction coordinate calculations (IRC) are c...
Authors :
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
Num. Configurations : 315,943
Num. Atoms : 1,399,037
Num. Elements : 2
Methods : DFT-ωB97X-V
Software : Q-Chem
Downloads :
51
JARVIS_QM9_STD_JCTC
Description :
The JARVIS_QM9_STD_JCTC dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contains ...
Authors :
Elements :
C, F, H, N, O
Source Data :
https://ndownloader.figshare.com/files/28715319
Source Pub. :
https://doi.org/10.1038/sdata.2014.22
Num. Configurations : 130,829
Num. Atoms : 2,359,192
Num. Elements : 5
Methods : DFT-B3LYP
Software : Gaussian 09
Downloads :
50
C_Gardner_2022
Description :
Approximately 115,000 configurations of carbon with 200 atoms, with simulated melt, quench, reheat, then annealing at the noted temperature. Includes ...
Authors :
Elements :
C
Source Data :
https://github.com/jla-gardner/carbon-data
Source Pub. :
https://doi.org/10.48550/arXiv.2211.16443
Num. Configurations : 115,199
Num. Atoms : 23,039,800
Num. Elements : 1
Methods : C-GAP-17
Software : LAMMPS
Downloads :
48
COMP6v2-wB97X-631Gd
Download Original Data files
143.9 MB
Download Dataset Parquet files
327.1 MB
Description :
COMP6v2-wB97X-631Gd is the portion of COMP6v2 calculated at the wB97X/631Gd level of theory. COmprehensive Machine-learning Potential (COMP6) Benchmar...
Authors :
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
Num. Configurations : 157,718
Num. Atoms : 3,897,748
Num. Elements : 7
Methods : DFT-ωB97X
Software : Gaussian 09
Downloads :
48
OMat24_validation_aimd-from-PBE-1000-nvt
Download Original Data files
249.8 MB
Download Dataset Parquet files
145.5 MB
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 :
Elements :
Ac, Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl...
Source Pub. :
https://doi.org/10.48550/arXiv.2410.12771
Num. Configurations : 195,575
Num. Atoms : 1,643,554
Num. Elements : 85
Methods : DFT-PBE+U
Software : VASP
Downloads :
48
OMat24_validation_aimd-from-PBE-1000-npt
Download Original Data files
260.2 MB
Download Dataset Parquet files
151.5 MB
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 :
Elements :
Ac, Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl...
Source Pub. :
https://doi.org/10.48550/arXiv.2410.12771
Num. Configurations : 202,758
Num. Atoms : 1,710,254
Num. Elements : 85
Methods : DFT-PBE+U
Software : VASP
Downloads :
48
JARVIS_C2DB
Description :
The JARVIS-C2DB dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This subset contains configura...
Authors :
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
Num. Configurations : 3,520
Num. Atoms : 17,990
Num. Elements : 61
Methods : DFT-PBE
Software : GPAW
Downloads :
48
Chig-AIMD_random_val
Description :
Validation configurations from the 'random' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We...
Authors :
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
Num. Configurations : 198,985
Num. Atoms : 33,031,510
Num. Elements : 4
Methods : DFT-M06-2X
Software : ORCA 4.2.1
Downloads :
47
SN2_JCTC_2019
Download Original Data files
119.2 MB
Download Dataset Parquet files
183.0 MB
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 :
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
Num. Configurations : 394,653
Num. Atoms : 2,194,070
Num. Elements : 6
Methods : DFT-DSD-BLYP+D3(BJ)
Software : ORCA 4.0.1
Downloads :
46
Matbench_mp_gap
Download Original Data files
113.2 MB
Download Dataset Parquet files
104.0 MB
Download Dataset XYZ files
45.4 MB
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 :
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
Num. Configurations : 106,105
Num. Atoms : 3,184,639
Num. Elements : 84
Methods : DFT-PBE
Software : VASP
Downloads :
45
JARVIS_MEGNet2
Description :
The JARVIS-MEGNet2 dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This subset contains 133K m...
Authors :
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
Num. Configurations : 133,407
Num. Atoms : 3,880,004
Num. Elements : 89
Methods : DFT-PBE
Software : VASP
Downloads :
45
AFF_JCP_2022
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 :
Elements :
C, H, N, O
Source Pub. :
https://doi.org/10.1063/5.0088017
Num. Configurations : 143,756
Num. Atoms : 1,911,045
Num. Elements : 4
Methods : DFT-PBE-vdW-TS
Software : Q-Chem
Downloads :
45
SAIT_semiconductors_ACS_2023_SiN_validation
Description :
Validation configurations from the SAIT_semiconductors_ACS_2023_SiN dataset. This dataset contains SiN, Si and N configurations from the SAIT semicond...
Authors :
Elements :
N, Si
Source Data :
https://github.com/SAITPublic/MLFF-Framework
Source Pub. :
https://openreview.net/forum?id=hr9Bd1A9Un
Num. Configurations : 2,822
Num. Atoms : 159,951
Num. Elements : 2
Methods : DFT-PBE
Software : VASP
Downloads :
45
OC22-IS2RE-Validation-in-domain
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 :
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
Num. Configurations : 441,623
Num. Atoms : 35,243,458
Num. Elements : 57
Methods : DFT-PBE+U
Software : VASP
Downloads :
44
reduced-perovskite_and_oxidized-marokite_oxides
Description :
Dataset contains DFT calculations of oxygen-deficient perovskites from the Ca2Fe2O5-brownmillerite and Ca2Mn2O5 structures; and tunnel CaMn4O8, a deri...
Authors :
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
Num. Configurations : 2,919
Num. Atoms : 387,258
Num. Elements : 4
Methods : DFT-PBE
Software : VASP
Downloads :
43
WS22_dmabn
Download Original Data files
96.6 MB
Download Dataset Parquet files
155.0 MB
Download Dataset XYZ files
67.6 MB
Description :
Configurations of dmabn from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geometrie...
Authors :
Elements :
C, H, N
Source Data :
https://doi.org/10.5281/zenodo.7032333
Source Pub. :
https://doi.org/10.1038/s41597-023-01998-3
Num. Configurations : 119,994
Num. Atoms : 2,519,874
Num. Elements : 3
Methods : DFT-PBE0
Software : Gaussian 09
Downloads :
42
Carolina_Materials
Description :
Carolina Materials contains structures used to train several machine learning models for the efficient generation of hypothetical inorganic materials....
Authors :
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
Num. Configurations : 214,267
Num. Atoms : 3,168,298
Num. Elements : 64
Methods : DFT-PBE
Software : VASP
Downloads :
42
WS22_urea
Description :
Configurations of urea from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geometries...
Authors :
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
Num. Configurations : 119,992
Num. Atoms : 959,936
Num. Elements : 4
Methods : DFT-PBE0
Software : Gaussian 09
Downloads :
41
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
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 :
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
Num. Configurations : 108,644
Num. Atoms : 2,352,424
Num. Elements : 23
Methods : DFT-PBE
Software : Quantum ESPRESSO
Downloads :
39
QM9x
Download Original Data files
112.5 MB
Download Dataset Parquet files
476.0 MB
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 :
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
Num. Configurations : 133,871
Num. Atoms : 2,407,494
Num. Elements : 5
Methods : DFT-ωB97X
Software : ORCA 5.0.2
Downloads :
39
SPICE_2023
Description :
SPICE (Small-Molecule/Protein Interaction Chemical Energies) is a collection of quantum mechanical data for training potential functions. The emphasis...
Authors :
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
Num. Configurations : 116,504
Num. Atoms : 3,382,829
Num. Elements : 14
Methods : DFT-ωB97M+D3(BJ)
Software : Psi4 1.4.1
Downloads :
38
23-Single-Element-DNPs_RSCDD_2023-Al
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 :
Elements :
Al
Source Data :
https://github.com/saidigroup/23-Single-Element-DNPs
Source Pub. :
https://doi.org/10.1039/D3DD00046J
Num. Configurations : 2,537
Num. Atoms : 86,924
Num. Elements : 1
Methods : DFT-PBE
Software : VASP
Downloads :
38
SAIT_semiconductors_ACS_2023_SiN_train
Description :
Training configurations from the SAIT_semiconductors_ACS_2023_SiN dataset. This dataset contains SiN, Si and N configurations from the SAIT semiconduc...
Authors :
Elements :
N, Si
Source Data :
https://github.com/SAITPublic/MLFF-Framework
Source Pub. :
https://openreview.net/forum?id=hr9Bd1A9Un
Num. Configurations : 22,494
Num. Atoms : 1,283,591
Num. Elements : 2
Methods : DFT-PBE
Software : VASP
Downloads :
38
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
Description :
The training set for UNEP-v1 (version 1 of Unified NeuroEvolution Potential), a model implemented in GPUMD.
Authors :
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/10.48550/arXiv.2311.04732
Num. Configurations : 104,799
Num. Atoms : 6,840,534
Num. Elements : 16
Methods : DFT-PBE
Software : VASP
Downloads :
37
Transition1x-validation
Description :
The validation split of the Transition1x dataset. Transition1x is a benchmark dataset containing 9.6 million Density Functional Theory (DFT) calculati...
Authors :
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
Num. Configurations : 264,972
Num. Atoms : 3,743,153
Num. Elements : 4
Methods : DFT-ωB97X
Software : ORCA 5.0.2
Downloads :
37
NEP_PRB_2021
Download Original Data files
27.7 MB
Download Dataset Parquet files
23.6 MB
Download Dataset XYZ files
13.1 MB
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 :
Elements :
Pb, Si, Te
Source Data :
https://doi.org/10.5281/zenodo.5109599
Source Pub. :
https://doi.org/10.1103/PhysRevB.104.104309
Num. Configurations : 7,077
Num. Atoms : 528,999
Num. Elements : 3
Methods : DFT-PW91, DFT-PBE
Software : CASTEP, VASP, Quantum ESPRESSO
Downloads :
37
CGM-MLP_natcomm2023_Cu-C_metal_surface
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 :
Elements :
C, Cu
Source Data :
https://github.com/sjtudizhang/CGM-MLP
Source Pub. :
https://doi.org/10.1038/s41467-023-44525-z
Num. Configurations : 520
Num. Atoms : 122,294
Num. Elements : 2
Methods : DFT-PBE+D3
Software : CP2K
Downloads :
36
Sn-SCAN_PRM_2023
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 :
Elements :
Sn
Source Pub. :
https://doi.org/10.1103/PhysRevMaterials.7.053603
Num. Configurations : 6,612
Num. Atoms : 111,768
Num. Elements : 1
Methods : DFT-SCAN
Software : VASP
Downloads :
36
JARVIS_CFID_3D_8_18_2022
Download Original Data files
339.2 MB
Download Dataset Parquet files
55.1 MB
Download Dataset XYZ files
11.2 MB
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 :
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
Num. Configurations : 55,581
Num. Atoms : 561,509
Num. Elements : 89
Methods : DFT-optB88-vdW, DFT-TBmBJ
Software : VASP
Downloads :
36
glass-ceramic_lithium_thiophosphate_electrolytes_
Description :
This database contains computationally generated atomic structures of glass-ceramics lithium thiophosphates (gc-LPS) with the general composition (Li2...
Authors :
Elements :
Li, P, S
Source Data :
https://doi.org/10.24435/materialscloud:j5-tz
Source Pub. :
https://doi.org/10.1021/acs.chemmater.2c00267
Num. Configurations : 6,055
Num. Atoms : 264,604
Num. Elements : 3
Methods : DFT-PBE
Software : VASP
Downloads :
35
OMat24_validation_rattled_1000
Download Original Data files
214.4 MB
Download Dataset Parquet files
121.4 MB
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 :
Elements :
Ac, Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce...
Source Pub. :
https://doi.org/10.48550/arXiv.2410.12771
Num. Configurations : 117,004
Num. Atoms : 1,657,765
Num. Elements : 86
Methods : DFT-PBE+U
Software : VASP
Downloads :
34
q-AQUA
Download Original Data files
17.2 MB
Download Dataset Parquet files
47.1 MB
Download Dataset XYZ files
15.6 MB
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 :
Elements :
H, O
Source Data :
https://github.com/jmbowma/q-AQUA
Source Pub. :
https://doi.org/10.1021/acs.jpclett.2c00966
Num. Configurations : 120,162
Num. Atoms : 877,128
Num. Elements : 2
Methods : CCSD(T)/CBS, CCSD(T)-F12a, CCSD(T)-F12
Software : MOLPRO
Downloads :
34
JARVIS_Open_Catalyst_100K
Download Original Data files
127.5 MB
Download Dataset Parquet files
102.6 MB
Description :
The JARVIS_Open_Catalyst_100K dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This subset ...
Authors :
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
Num. Configurations : 124,929
Num. Atoms : 9,719,646
Num. Elements : 56
Methods : DFT-rPBE
Software : VASP
Downloads :
34
CGM-MLP_natcomm2023_screening_graphite_train
Download Original Data files
34.8 KB
Download Dataset Parquet files
92.4 KB
Download Dataset XYZ files
36.6 KB
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 :
Elements :
C
Source Data :
https://github.com/sjtudizhang/CGM-MLP
Source Pub. :
https://doi.org/10.1038/s41467-023-44525-z
Num. Configurations : 41
Num. Atoms : 1,968
Num. Elements : 1
Methods : DFT-PBE+D3
Software : CP2K
Downloads :
33
discrepencies_and_error_metrics_NPJ_2023_interstitial_re_testing_set
Download Original Data files
411.6 KB
Download Dataset Parquet files
948.7 KB
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 :
Elements :
Si
Source Data :
https://github.com/mogroupumd/Silicon_MLIP_datasets
Source Pub. :
https://doi.org/10.1038/s41524-023-01123-3
Num. Configurations : 100
Num. Atoms : 6,500
Num. Elements : 1
Methods : DFT-PBE
Software : VASP 5.4.4
Downloads :
32
Fe_nanoparticles_PRB_2023
Download Original Data files
650.5 KB
Download Dataset XYZ files
581.2 KB
Description :
This iron nanoparticles database contains dimers; trimers; bcc, fcc, hexagonal close-packed (hcp), simple cubic, and diamond crystalline structures. A...
Authors :
Elements :
Fe
Source Data :
https://doi.org/10.5281/zenodo.7632315
Source Pub. :
https://doi.org/10.1103/PhysRevB.107.245421
Num. Configurations : 198
Num. Atoms : 20,097
Num. Elements : 1
Methods : DFT-PBE
Software : VASP
Downloads :
32
WS22_urocanic
Download Original Data files
76.2 MB
Download Dataset Parquet files
131.3 MB
Download Dataset XYZ files
52.6 MB
Description :
Configurations of urocanic from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geomet...
Authors :
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
Num. Configurations : 119,986
Num. Atoms : 1,919,776
Num. Elements : 4
Methods : DFT-PBE0
Software : Gaussian 09
Downloads :
32
xxMD-CASSCF_validation
Download Original Data files
27.2 MB
Download Dataset Parquet files
68.6 MB
Download Dataset XYZ files
23.8 MB
Description :
Validation dataset from xxMD-CASSCF. The xxMD (Extended Excited-state Molecular Dynamics) dataset is a comprehensive collection of non-adiabatic traje...
Authors :
Elements :
C, H, N, O, S
Source Data :
https://github.com/zpengmei/xxMD
Source Pub. :
https://doi.org/10.48550/arXiv.2308.11155
Num. Configurations : 21,616
Num. Atoms : 402,369
Num. Elements : 5
Methods : SA-CASSCF
Software : OpenMolcas 22.06
Downloads :
32
CGM-MLP_natcomm2023_screening_carbon-cluster@Cu_train
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 :
Elements :
C, Cu
Source Data :
https://github.com/sjtudizhang/CGM-MLP
Source Pub. :
https://doi.org/10.1038/s41467-023-44525-z
Num. Configurations : 588
Num. Atoms : 115,460
Num. Elements : 2
Methods : DFT-PBE+D3
Software : CP2K
Downloads :
31
COLL_train
Download Original Data files
37.1 MB
Download Dataset Parquet files
86.9 MB
Download Dataset XYZ files
39.5 MB
Description :
Training set from COLL. Consists of configurations taken from molecular collisions of different small organic molecules. Energies and forces for 140,0...
Authors :
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
Num. Configurations : 119,965
Num. Atoms : 1,225,234
Num. Elements : 3
Methods : DFT-revPBE+D3
Software : ORCA
Downloads :
31
GDB_9_nature_2014
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 :
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
Num. Configurations : 133,877
Num. Atoms : 2,407,626
Num. Elements : 5
Methods : DFT-B3LYP
Software : Gaussian 09
Downloads :
31
xxMD-DFT_test
Download Original Data files
10.1 MB
Download Dataset Parquet files
24.3 MB
Download Dataset XYZ files
12.0 MB
Description :
Test dataset from xxMD-DFT. The xxMD (Extended Excited-state Molecular Dynamics) dataset is a comprehensive collection of non-adiabatic trajectories e...
Authors :
Elements :
C, H, N, O, S
Source Data :
https://github.com/zpengmei/xxMD
Source Pub. :
https://doi.org/10.48550/arXiv.2308.11155
Num. Configurations : 21,661
Num. Atoms : 402,856
Num. Elements : 5
Methods : DFT-M06
Software : Psi4
Downloads :
31
23-Single-Element-DNPs_RSCDD_2023-Sb
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 :
Elements :
Sb
Source Data :
https://github.com/saidigroup/23-Single-Element-DNPs
Source Pub. :
https://doi.org/10.1039/D3DD00046J
Num. Configurations : 5,107
Num. Atoms : 115,196
Num. Elements : 1
Methods : DFT-PBE
Software : VASP
Downloads :
30
WS22_alanine
Download Original Data files
63.4 MB
Download Dataset Parquet files
117.1 MB
Download Dataset XYZ files
43.4 MB
Description :
Configurations of alanine from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geometr...
Authors :
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
Num. Configurations : 119,991
Num. Atoms : 1,559,883
Num. Elements : 4
Methods : DFT-PBE0
Software : Gaussian 09
Downloads :
30
Transition1x-test
Description :
The test split of the Transition1x dataset. Transition1x is a benchmark dataset containing 9.6 million Density Functional Theory (DFT) calculations of...
Authors :
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
Num. Configurations : 190,261
Num. Atoms : 2,106,595
Num. Elements : 4
Methods : DFT-ωB97X
Software : ORCA 5.0.2
Downloads :
30
23-Single-Element-DNPs_RSCDD_2023-Co
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 :
Elements :
Co
Source Data :
https://github.com/saidigroup/23-Single-Element-DNPs
Source Pub. :
https://doi.org/10.1039/D3DD00046J
Num. Configurations : 3,337
Num. Atoms : 67,026
Num. Elements : 1
Methods : DFT-PBE
Software : VASP
Downloads :
30
CA-9_BB_validation
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 :
Elements :
C
Source Data :
https://doi.org/10.24435/materialscloud:6h-yj
Source Pub. :
https://doi.org/10.1016/j.cartre.2021.100027
Num. Configurations : 4,003
Num. Atoms : 233,034
Num. Elements : 1
Methods : DFT-PBE
Software : VASP
Downloads :
30
Matbench_perovskites
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 :
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
Num. Configurations : 18,926
Num. Atoms : 94,630
Num. Elements : 56
Methods : DFT-rPBE
Software : GPAW
Downloads :
30
JARVIS_DFT_3D_12_12_2022
Download Original Data files
30.7 MB
Download Dataset Parquet files
53.7 MB
Download Dataset XYZ files
13.1 MB
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 :
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
Num. Configurations : 66,617
Num. Atoms : 683,506
Num. Elements : 89
Methods : DFT-optB88-vdW, DFT-TBmBJ
Software : VASP
Downloads :
29
tmQM_wB97MV
Download Original Data files
138.4 MB
Download Dataset Parquet files
164.8 MB
Download Dataset XYZ files
85.5 MB
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 :
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
Num. Configurations : 86,501
Num. Atoms : 5,710,563
Num. Elements : 44
Methods : DFT-ωB97M-V
Software : Q-Chem
Downloads :
29
SAIT_semiconductors_ACS_2023_SiN_out-of-domain
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 :
Elements :
N, Si
Source Data :
https://github.com/SAITPublic/MLFF-Framework
Source Pub. :
https://openreview.net/forum?id=hr9Bd1A9Un
Num. Configurations : 1,234
Num. Atoms : 129,570
Num. Elements : 2
Methods : DFT-PBE
Software : VASP
Downloads :
29
23-Single-Element-DNPs_RSCDD_2023-I
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 :
Elements :
I
Source Data :
https://github.com/saidigroup/23-Single-Element-DNPs
Source Pub. :
https://doi.org/10.1039/D3DD00046J
Num. Configurations : 4,436
Num. Atoms : 113,623
Num. Elements : 1
Methods : DFT-PBE
Software : VASP
Downloads :
29
BA10-18
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 :
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
Num. Configurations : 15,920
Num. Atoms : 116,380
Num. Elements : 10
Methods : DFT-PBE
Software : VASP
Downloads :
28
DFT_polymorphs_PNAS_2022_PBE_TS_benzene_train
Download Original Data files
43.9 MB
Download Dataset Parquet files
476.0 MB
Download Dataset XYZ files
45.9 MB
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 :
Elements :
C, H
Source Data :
https://doi.org/10.24435/materialscloud:vp-jf
Source Pub. :
https://doi.org/10.1073/pnas.2111769119
Num. Configurations : 54,990
Num. Atoms : 1,601,760
Num. Elements : 2
Methods : DFT-PBE+TS
Software : Quantum ESPRESSO v6.3
Downloads :
28
WS22_thymine
Description :
Configurations of o-hbdi from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geometri...
Authors :
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
Num. Configurations : 119,988
Num. Atoms : 1,799,820
Num. Elements : 4
Methods : DFT-PBE0
Software : Gaussian 09
Downloads :
27
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
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 :
Elements :
Ag, Au
Source Pub. :
https://doi.org/10.48550/arXiv.2108.06232
Num. Configurations : 51,702
Num. Atoms : 1,186,478
Num. Elements : 2
Methods : DFT-PBE+D3
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
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 :
Elements :
Cu, Zn
Source Data :
https://doi.org/10.24435/materialscloud:94-aq
Source Pub. :
https://doi.org/10.1021/acs.jpcc.1c02314
Num. Configurations : 53,475
Num. Atoms : 2,951,436
Num. Elements : 2
Methods : DFT-PBE
Software : VASP
Downloads :
27
JARVIS_AGRA_CO
Download Original Data files
174.8 KB
Download Dataset Parquet files
293.8 KB
Download Dataset XYZ files
93.7 KB
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 :
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
Num. Configurations : 194
Num. Atoms : 12,804
Num. Elements : 7
Methods : DFT-PBE
Software : VASP
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
Description :
Configurations of toluene from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geometr...
Authors :
Elements :
C, H
Source Data :
https://doi.org/10.5281/zenodo.7032333
Source Pub. :
https://doi.org/10.1038/s41597-023-01998-3
Num. Configurations : 99,995
Num. Atoms : 1,499,925
Num. Elements : 2
Methods : DFT-PBE0
Software : Gaussian 09
Downloads :
26
WS22_o-hbdi
Download Original Data files
101.9 MB
Download Dataset Parquet files
161.3 MB
Description :
Configurations of o-hbdi from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geometri...
Authors :
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
Num. Configurations : 119,995
Num. Atoms : 2,639,890
Num. Elements : 4
Methods : DFT-PBE0
Software : Gaussian 09
Downloads :
26
ferroelectricity_and_metallicity_in_BaTiO3_JMCC2021
Download Original Data files
169.7 MB
Download Dataset Parquet files
593.6 KB
Download Dataset XYZ files
180.7 KB
Description :
Dataset for "Interplay between ferroelectricity and metallicity in BaTiO3", exploring properties of ferroelectric barium titanate (BaTiO3), including ...
Authors :
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
Num. Configurations : 1,062
Num. Atoms : 18,715
Num. Elements : 9
Methods : DFT-PBEsol
Software : VASP
Downloads :
26
NENCI-2021
Description :
NENCI-2021 is a database of approximately 8000 benchmark Non-Equilibirum Non-Covalent Interaction (NENCI) energies performed on molecular dimers;inter...
Authors :
Elements :
Br, C, Cl, F, H, Li, N, Na, O, P, S
Source Pub. :
https://doi.org/10.1063/5.0068862
Num. Configurations : 7,763
Num. Atoms : 129,402
Num. Elements : 11
Methods : CCSD(T), SAPT2+, MP2
Software : Psi4
Downloads :
26
C_NPJ2020
Description :
The dataset consists of energies and forces for monolayer graphene, bilayer graphene, graphite, and diamond in various states, including strained stat...
Authors :
Elements :
C
Source Data :
https://doi.org/10.6084/m9.figshare.12649811.v1
Source Pub. :
https://doi.org/10.1038/s41524-020-00390-8
Num. Configurations : 4,769
Num. Atoms : 228,396
Num. Elements : 1
Methods : DFT-PBE+MDB
Software : VASP
Downloads :
26
MD22_stachyose
Download Original Data files
50.0 MB
Download Dataset Parquet files
88.6 MB
Download Dataset XYZ files
58.0 MB
Description :
Dataset containing MD trajectories of the tetrasaccharide stachyose from the MD22 benchmark set. MD22 represents a collection of datasets in a benchma...
Authors :
Elements :
C, H, O
Source Data :
http://sgdml.org/
Source Pub. :
https://doi.org/10.1126/sciadv.adf0873
Num. Configurations : 27,272
Num. Atoms : 2,372,664
Num. Elements : 3
Methods : DFT-PBE+MBE
Software : FHI-aims
Downloads :
26
NequIP_NC_2022
Download Original Data files
133.2 MB
Download Dataset Parquet files
221.2 MB
Download Dataset XYZ files
164.3 MB
Description :
Approximately 57,000 configurations from the evaluation datasets for NequIP graph neural network model for interatomic potentials. Trajectories have b...
Authors :
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
Num. Configurations : 56,822
Num. Atoms : 7,629,463
Num. Elements : 7
Methods : DFT-PBE
Software : CP2K, VASP
Downloads :
26
Carbon_GAP_JCP_2020
Description :
GAP-20 describes the properties of the bulk crystalline and amorphous phases, crystal surfaces, and defect structures with an accuracy approaching tha...
Authors :
Elements :
C
Source Data :
https://www.repository.cam.ac.uk/handle/1810/307452
Source Pub. :
https://doi.org/10.1063/5.0005084
Num. Configurations : 16,906
Num. Atoms : 1,270,764
Num. Elements : 1
Methods : DFT-optB88-vdW
Software : VASP
Downloads :
26
HEA25S_high_entropy_alloys
Description :
Dataset from "Surface segregation in high-entropy alloys from alchemical machine learning: dataset HEA25S". Includes 10000 bulk HEA structures (Datase...
Authors :
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. :
http://doi.org/10.48550/arXiv.2310.07604
Num. Configurations : 15,004
Num. Atoms : 633,387
Num. Elements : 25
Methods : DFT-PBEsol
Software : VASP
Downloads :
26
JARVIS_EPC_2D
Download Original Data files
516.6 KB
Download Dataset Parquet files
566.0 KB
Download Dataset XYZ files
18.1 KB
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 :
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
Num. Configurations : 161
Num. Atoms : 788
Num. Elements : 55
Methods : DFT-PBEsol
Software : Quantum ESPRESSO
Downloads :
25
COHInPt_schaaf_2023
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 :
Elements :
C, H, In, O, Pt
Source Data :
https://doi.org/10.5281/zenodo.8268726
Source Pub. :
https://doi.org/10.48550/arXiv.2301.09931
Num. Configurations : 1,994
Num. Atoms : 163,746
Num. Elements : 5
Methods : DFT-PBE
Software : Quantum ESPRESSO
Downloads :
25
NVNMD_GeTe
Description :
Approximately 5,000 configurations of GeTe used in training of a non-von Neumann multiplication-less DNN model.
Authors :
Elements :
Ge, Te
Source Data :
https://github.com/LiuGroupHNU/nvnmd
Source Pub. :
https://doi.org/10.1038/s41524-022-00773-z
Num. Configurations : 5,025
Num. Atoms : 321,600
Num. Elements : 2
Methods : DFT-GGA
Software : SIESTA
Downloads :
25
Si_PRX_GAP
Description :
The original DFT training data for the general-purpose silicon interatomic potential described in the associated publication. The kinds of configurati...
Authors :
Elements :
Si
Source Data :
https://doi.org/10.17863/CAM.65004
Source Pub. :
https://doi.org/10.1103/PhysRevX.8.041048
Num. Configurations : 2,231
Num. Atoms : 162,365
Num. Elements : 1
Methods : DFT-PW91, DFT-PBE
Software : CASTEP
Downloads :
25
Carbon_allotrope_multilayer_graphene_graphite_PRB2019
Description :
The dataset consists of energies and forces for pristine and defected monolayer graphene, bilayer graphene, and
graphite in various states. The confi...
Authors :
Elements :
C
Source Pub. :
https://doi.org/10.1103/PhysRevB.100.195419
Num. Configurations : 14,179
Num. Atoms : 656,204
Num. Elements : 1
Methods : DFT-PBE
Software : VASP 5.x.x
Downloads :
25
flexible_molecules_JCP2021
Download Original Data files
106.3 MB
Download Dataset Parquet files
70.8 MB
Download Dataset XYZ files
37.6 MB
Description :
Configurations of azobenzene featuring a cis to trans thermal inversion through three channels: inversion, rotation, and rotation assisted by inversio...
Authors :
Elements :
C, H, N, O
Source Data :
https://doi.org/10.1063/5.0038516
Source Pub. :
https://doi.org/10.1063/5.0038516
Num. Configurations : 69,174
Num. Atoms : 1,520,162
Num. Elements : 4
Methods : DFT-PBE
Software : FHI-aims
Downloads :
24
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
Description :
Test configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datasets....
Authors :
Elements :
Hf, O
Source Data :
https://github.com/SAITPublic/MLFF-Framework
Source Pub. :
https://openreview.net/forum?id=hr9Bd1A9Un
Num. Configurations : 3,510
Num. Atoms : 336,960
Num. Elements : 2
Methods : DFT-PBE
Software : VASP
Downloads :
24
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
Description :
Validation configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors dat...
Authors :
Elements :
Hf, O
Source Data :
https://github.com/SAITPublic/MLFF-Framework
Source Pub. :
https://openreview.net/forum?id=hr9Bd1A9Un
Num. Configurations : 3,510
Num. Atoms : 336,960
Num. Elements : 2
Methods : DFT-PBE
Software : VASP
Downloads :
24
23-Single-Element-DNPs_RSCDD_2023-Os
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 :
Elements :
Os
Source Data :
https://github.com/saidigroup/23-Single-Element-DNPs
Source Pub. :
https://doi.org/10.1039/D3DD00046J
Num. Configurations : 4,624
Num. Atoms : 114,840
Num. Elements : 1
Methods : DFT-PBE
Software : VASP
Downloads :
24
JARVIS_Open_Catalyst_10K
Download Original Data files
51.0 MB
Download Dataset Parquet files
29.3 MB
Download Dataset XYZ files
23.4 MB
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 :
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
Num. Configurations : 34,938
Num. Atoms : 2,719,837
Num. Elements : 56
Methods : DFT-rPBE
Software : VASP
Downloads :
24
TdS-PdV_Atari5200
Download Original Data files
195.5 MB
Download Dataset Parquet files
61.9 MB
Download Dataset XYZ files
59.9 MB
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 :
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
Num. Configurations : 44,010
Num. Atoms : 1,975,080
Num. Elements : 6
Methods : DFT-PBE
Software : VASP
Downloads :
24
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
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 :
Elements :
C, H, N, O
Source Data :
http://sgdml.org/
Source Pub. :
https://doi.org/10.1126/sciadv.adf0873
Num. Configurations : 10,153
Num. Atoms : 1,198,054
Num. Elements : 4
Methods : DFT-PBE+MBE
Software : FHI-aims
Downloads :
24
MD22_AT_AT
Download Original Data files
25.9 MB
Download Dataset Parquet files
47.8 MB
Download Dataset XYZ files
30.1 MB
Description :
Dataset containing MD trajectories of AT-AT DNA base pairs from the MD22 benchmark set. {DESC}
Authors :
Elements :
C, H, N, O
Source Data :
http://sgdml.org/
Source Pub. :
https://doi.org/10.1126/sciadv.adf0873
Num. Configurations : 19,999
Num. Atoms : 1,199,940
Num. Elements : 4
Methods : DFT-PBE+MBE
Software : FHI-aims
Downloads :
24
N_O_F_columns_non-bonded_vdW_potential_JCP2023
Download Original Data files
1.6 MB
Download Dataset Parquet files
158.9 KB
Download Dataset XYZ files
23.4 KB
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 :
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
Num. Configurations : 262
Num. Atoms : 1,494
Num. Elements : 10
Methods : DFT-PBE
Software : VASP 5.4.4
Downloads :
23
OMat24_validation_rattled_relax
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 :
Elements :
Ac, Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl...
Source Pub. :
https://doi.org/10.48550/arXiv.2410.12771
Num. Configurations : 91,043
Num. Atoms : 764,266
Num. Elements : 84
Methods : DFT-PBE+U
Software : VASP
Downloads :
23
WS22_acrolein
Description :
Configurations of acrolein from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geomet...
Authors :
Elements :
C, H, O
Source Data :
https://doi.org/10.5281/zenodo.7032333
Source Pub. :
https://doi.org/10.1038/s41597-023-01998-3
Num. Configurations : 119,993
Num. Atoms : 959,944
Num. Elements : 3
Methods : DFT-PBE0
Software : Gaussian 09
Downloads :
23
CGM-MLP_natcomm2023_screening_amorphous_carbon_train
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 :
Elements :
C
Source Data :
https://github.com/sjtudizhang/CGM-MLP
Source Pub. :
https://doi.org/10.1038/s41467-023-44525-z
Num. Configurations : 2,558
Num. Atoms : 168,066
Num. Elements : 1
Methods : DFT-PBE+D3
Software : CP2K
Downloads :
23
xxMD-DFT_validation
Download Original Data files
10.1 MB
Download Dataset Parquet files
24.3 MB
Download Dataset XYZ files
12.0 MB
Description :
Validation dataset from xxMD-DFT. The xxMD (Extended Excited-state Molecular Dynamics) dataset is a comprehensive collection of non-adiabatic trajecto...
Authors :
Elements :
C, H, N, O, S
Source Data :
https://github.com/zpengmei/xxMD
Source Pub. :
https://doi.org/10.48550/arXiv.2308.11155
Num. Configurations : 21,605
Num. Atoms : 402,142
Num. Elements : 5
Methods : DFT-M06
Software : Psi4
Downloads :
23
Transition1x_train
Description :
The training split of the Transition1x dataset. Transition1x is a benchmark dataset containing 9.6 million Density Functional Theory (DFT) calculation...
Authors :
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
Num. Configurations : 62,988
Num. Atoms : 535,993
Num. Elements : 4
Methods : DFT-ωB97X
Software : ORCA 5.0.2
Downloads :
23
DFT_polymorphs_PNAS_2022_PBE0_MBD_succinic_acid_validation
Download Original Data files
139.6 KB
Download Dataset Parquet files
344.4 KB
Download Dataset XYZ files
145.1 KB
Description :
Succinic acid validation PBE0-MBD dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic...
Authors :
Elements :
C, H, O
Source Data :
https://doi.org/10.24435/materialscloud:vp-jf
Source Pub. :
https://doi.org/10.1073/pnas.2111769119
Num. Configurations : 200
Num. Atoms : 5,600
Num. Elements : 3
Methods : DFT-PBE+TS
Software : Quantum ESPRESSO v6.3
Downloads :
22
mlearn_Ge_train
Download Original Data files
513.4 KB
Download Dataset Parquet files
693.2 KB
Download Dataset XYZ files
333.0 KB
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 :
Elements :
Ge
Source Pub. :
https://doi.org/10.1021/acs.jpca.9b08723
Num. Configurations : 228
Num. Atoms : 14,072
Num. Elements : 1
Methods : DFT-PBE
Software : VASP
Downloads :
22
mlearn_Cu_train
Download Original Data files
846.1 KB
Download Dataset XYZ files
524.2 KB
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 :
Elements :
Cu
Source Pub. :
https://doi.org/10.1021/acs.jpca.9b08723
Num. Configurations : 262
Num. Atoms : 27,416
Num. Elements : 1
Methods : DFT-PBE
Software : VASP
Downloads :
22
JARVIS-Polymer-Genome
Description :
The JARVIS-Polymer-Genome dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contain...
Authors :
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
Num. Configurations : 1,073
Num. Atoms : 34,441
Num. Elements : 17
Methods : DFT-rPW86, DFT-HSE06
Software : VASP
Downloads :
22
Si_JCP_2017
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 :
Elements :
Si
Source Data :
https://doi.org/10.1063/1.4990503
Source Pub. :
https://doi.org/10.1063/1.4990503
Num. Configurations : 1,110
Num. Atoms : 71,040
Num. Elements : 1
Methods : DFT-PBE
Software : VASP
Downloads :
22
alkali-metal_intercalation_in_disordered_carbon_anode_materials_JMCA2019
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 :
Elements :
C, K, Li, Na
Source Data :
https://doi.org/10.17863/CAM.42087
Source Pub. :
https://doi.org/10.1039/C9TA05453G
Num. Configurations : 1,365
Num. Atoms : 298,050
Num. Elements : 4
Methods : DFT-optB88-vdW
Software : VASP 5.4.4
Downloads :
22
SAIT_semiconductors_ACS_2023_SiN_test
Description :
Test configurations from the SAIT_semiconductors_ACS_2023_SiN dataset. This dataset contains SiN, Si and N configurations from the SAIT semiconductors...
Authors :
Elements :
N, Si
Source Data :
https://github.com/SAITPublic/MLFF-Framework
Source Pub. :
https://openreview.net/forum?id=hr9Bd1A9Un
Num. Configurations : 2,866
Num. Atoms : 165,559
Num. Elements : 2
Methods : DFT-PBE
Software : VASP
Downloads :
22
3BPA_test_dih_beta120
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 :
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
Num. Configurations : 2,347
Num. Atoms : 63,369
Num. Elements : 4
Methods : DFT-ωB97X
Software : ORCA
Downloads :
22
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
Description :
Training configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations from the SAIT semiconductors datas...
Authors :
Elements :
Hf, O
Source Data :
https://github.com/SAITPublic/MLFF-Framework
Source Pub. :
https://openreview.net/forum?id=hr9Bd1A9Un
Num. Configurations : 27,958
Num. Atoms : 2,683,968
Num. Elements : 2
Methods : DFT-PBE
Software : VASP
Downloads :
22
WBe_PRB2019
Download Original Data files
14.6 MB
Download Dataset Parquet files
23.4 MB
Download Dataset XYZ files
11.4 MB
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 :
Elements :
Be, W
Source Pub. :
https://doi.org/10.1103/PhysRevB.99.184305
Num. Configurations : 25,055
Num. Atoms : 524,332
Num. Elements : 2
Methods : DFT-PBE
Software : VASP
Downloads :
22
aleatoric_epistemic_error_AIC2023
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 :
Elements :
C, H, O
Source Data :
https://github.com/MMunibas/noise
Source Pub. :
https://doi.org/10.1016/j.aichem.2023.100033
Num. Configurations : 28,808
Num. Atoms : 115,232
Num. Elements : 3
Methods : MP2
Software : Gaussian 09
Downloads :
22
Au-PBE_MSMSE_2021
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 :
Elements :
Au
Source Pub. :
https://doi.org/10.48550/arXiv.2108.06232
Num. Configurations : 9,754
Num. Atoms : 161,580
Num. Elements : 1
Methods : DFT-PBE+D3
Software : VASP, DP-GEN
Downloads :
22
aC_JCP_2023
Download Original Data files
113.4 MB
Download Dataset Parquet files
146.1 MB
Description :
The amorphous carbon dataset was generated using ab initio calculations with VASP software. We utilized the LDA exchange-correlation functional and th...
Authors :
Elements :
C
Source Data :
https://doi.org/10.5281/zenodo.7905585
Source Pub. :
https://doi.org/10.1063/5.0159349
Num. Configurations : 20,194
Num. Atoms : 5,191,888
Num. Elements : 1
Methods : DFT-LDA
Software : VASP
Downloads :
22
xxMD-CASSCF_test
Download Original Data files
27.3 MB
Download Dataset Parquet files
68.9 MB
Download Dataset XYZ files
24.0 MB
Description :
Test dataset from xxMD-CASSCF. The xxMD (Extended Excited-state Molecular Dynamics) dataset is a comprehensive collection of non-adiabatic trajectorie...
Authors :
Elements :
C, H, N, O, S
Source Data :
https://github.com/zpengmei/xxMD
Source Pub. :
https://doi.org/10.48550/arXiv.2308.11155
Num. Configurations : 21,700
Num. Atoms : 403,800
Num. Elements : 5
Methods : SA-CASSCF
Software : OpenMolcas 22.06
Downloads :
21
linear_magnetic_coefficient_in_Cr2O3_JPCM2024
Download Original Data files
107.4 MB
Download Dataset Parquet files
110.0 KB
Download Dataset XYZ files
31.4 KB
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 ...
Authors :
Elements :
Cr, O
Source Data :
https://doi.org/10.24435/materialscloud:ek-fp
Source Pub. :
http://doi.org/10.1088/1361-648X/ad1a59
Num. Configurations : 165
Num. Atoms : 1,650
Num. Elements : 2
Methods : DFT-LDA
Software : VASP
Downloads :
20
disordered_transition_metal_oxyfluorides_EA2021
Download Original Data files
443.0 KB
Download Dataset Parquet files
652.8 KB
Download Dataset XYZ files
309.9 KB
Description :
Data from "On-the-fly assessment of diffusion barriers of disordered transition metal oxyfluorides using local descriptors". The dataset contains the ...
Authors :
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
Num. Configurations : 233
Num. Atoms : 20,670
Num. Elements : 4
Methods : DFT-PBE+U
Software : VASP
Downloads :
20
MD22_Ac_Ala3_NHMe
Download Original Data files
78.4 MB
Download Dataset Parquet files
147.1 MB
Download Dataset XYZ files
93.1 MB
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 :
Elements :
C, H, N, O
Source Data :
http://sgdml.org/
Source Pub. :
https://doi.org/10.1126/sciadv.adf0873
Num. Configurations : 85,099
Num. Atoms : 3,574,158
Num. Elements : 4
Methods : DFT-PBE+MBE
Software : FHI-aims
Downloads :
20
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
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...
Authors :
Elements :
C
Source Data :
https://doi.org/10.5281/zenodo.7905585
Source Pub. :
https://doi.org/10.1063/5.0159349
Num. Configurations : 3,366
Num. Atoms : 727,056
Num. Elements : 1
Methods : DFT-LDA
Software : VASP
Downloads :
20
electrode_materials_for_ca-based_rechargeable_batteries
Description :
Dataset for "Analysis of minerals as electrode materials for Ca-based rechargeable batteries". Includes DFT structures of pyroxenes, garnet and carbon...
Authors :
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
Num. Configurations : 4,726
Num. Atoms : 550,074
Num. Elements : 6
Methods : DFT-PBE
Software : VASP
Downloads :
20
DFT_polymorphs_PNAS_2022_PBE0_MBD_glycine_train
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 :
Elements :
C, H, N, O
Source Data :
https://doi.org/10.24435/materialscloud:vp-jf
Source Pub. :
https://doi.org/10.1073/pnas.2111769119
Num. Configurations : 3,582
Num. Atoms : 109,570
Num. Elements : 4
Methods : DFT-PBE+TS
Software : Quantum ESPRESSO v6.3
Downloads :
20
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
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 :
Elements :
C, H, O
Source Data :
https://doi.org/10.24435/materialscloud:vp-jf
Source Pub. :
https://doi.org/10.1073/pnas.2111769119
Num. Configurations : 29,211
Num. Atoms : 817,908
Num. Elements : 3
Methods : DFT-PBE+TS
Software : Quantum ESPRESSO v6.3
Downloads :
20
DP-GEN_Cu
Description :
Approximately 15,000 configurations of copper used to demonstrate the DP-GEN data generator for PES machine learning models.
Authors :
Elements :
Cu
Source Pub. :
https://doi.org/10.1016/j.cpc.2020.107206
Num. Configurations : 15,269
Num. Atoms : 297,369
Num. Elements : 1
Methods : DFT-PBE
Software : VASP
Downloads :
20
CGM-MLP_natcomm2023_screening_carbon-cluster@Cu_test
Download Original Data files
956.5 KB
Download Dataset XYZ files
975.0 KB
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 :
Elements :
C, Cu
Source Data :
https://github.com/sjtudizhang/CGM-MLP
Source Pub. :
https://doi.org/10.1038/s41467-023-44525-z
Num. Configurations : 193
Num. Atoms : 38,004
Num. Elements : 2
Methods : DFT-PBE+D3
Software : CP2K
Downloads :
19
mlearn_Si_train
Download Original Data files
498.7 KB
Download Dataset Parquet files
647.9 KB
Download Dataset XYZ files
310.6 KB
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 :
Elements :
Si
Source Pub. :
https://doi.org/10.1021/acs.jpca.9b08723
Num. Configurations : 214
Num. Atoms : 13,233
Num. Elements : 1
Methods : DFT-PBE
Software : VASP
Downloads :
19
mlearn_Li_train
Download Original Data files
556.3 KB
Download Dataset Parquet files
746.1 KB
Download Dataset XYZ files
335.9 KB
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 :
Elements :
Li
Source Pub. :
https://doi.org/10.1021/acs.jpca.9b08723
Num. Configurations : 241
Num. Atoms : 11,576
Num. Elements : 1
Methods : DFT-PBE
Software : VASP
Downloads :
19
Si-H-GAP_training
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 :
Elements :
H, Si
Source Data :
https://github.com/dgunruh/Si-H-GAP
Source Pub. :
https://doi.org/10.1103/PhysRevMaterials.6.065603
Num. Configurations : 392
Num. Atoms : 65,909
Num. Elements : 2
Methods : DFT-PBE
Software : Quantum ESPRESSO
Downloads :
19
sGDML_Malonaldehyde_ccsdt_NC2018_test
Download Original Data files
197.9 KB
Download Dataset Parquet files
397.2 KB
Download Dataset XYZ files
145.1 KB
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 :
Elements :
C, H, O
Source Data :
http://sgdml.org/
Source Pub. :
https://doi.org/10.1038/s41467-018-06169-2
Num. Configurations : 500
Num. Atoms : 4,500
Num. Elements : 3
Methods : CCSD(T)
Software : Psi4
Downloads :
19
GST_GAP_22_refitted
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 :
Elements :
Ge, Sb, Te
Source Data :
https://doi.org/10.5281/zenodo.8208202
Source Pub. :
https://doi.org/10.1038/s41928-023-01030-x
Num. Configurations : 2,690
Num. Atoms : 341,004
Num. Elements : 3
Methods : DFT-PBE
Software : CASTEP
Downloads :
19
datasets_for_magnetic_MTP_NatSR2024_training
Download Original Data files
489.8 KB
Download Dataset XYZ files
512.6 KB
Description :
This dataset comprises a training dataset for magnetic multi-component machine-learning potentials for Fe-Al systems, including different concentratio...
Authors :
Elements :
Al, Fe
Source Data :
https://gitlab.com/ivannovikov/datasets_for_magnetic_MTP
Source Pub. :
https://doi.org/10.1038/s41598-023-46951-x
Num. Configurations : 434
Num. Atoms : 6,944
Num. Elements : 2
Methods : DFT-PBE
Software : ABINIT
Downloads :
19
CGM-MLP_natcomm2023_Cr-C_deposition
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 :
Elements :
C, Cr
Source Data :
https://github.com/sjtudizhang/CGM-MLP
Source Pub. :
https://doi.org/10.1038/s41467-023-44525-z
Num. Configurations : 1,192
Num. Atoms : 298,114
Num. Elements : 2
Methods : DFT-PBE+D3
Software : CP2K
Downloads :
19
LiSiPS_SSE_PBE
Description :
Approximately 9,100 configurations of Li10SiP2S12, based on crystal structures from the Materials Project database, material ID mp-696129. One of two ...
Authors :
Elements :
Li, P, S, Si
Source Pub. :
https://doi.org/10.1063/5.0041849
Num. Configurations : 9,150
Num. Atoms : 2,100,050
Num. Elements : 4
Methods : DFT-PBE
Software : VASP 5.4.4
Downloads :
19
3BPA_test_dih_beta180
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 :
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
Num. Configurations : 2,350
Num. Atoms : 63,450
Num. Elements : 4
Methods : DFT-ωB97X
Software : ORCA
Downloads :
19
23-Single-Element-DNPs_RSCDD_2023-Re
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 :
Elements :
Re
Source Data :
https://github.com/saidigroup/23-Single-Element-DNPs
Source Pub. :
https://doi.org/10.1039/D3DD00046J
Num. Configurations : 5,011
Num. Atoms : 100,839
Num. Elements : 1
Methods : DFT-PBE
Software : VASP
Downloads :
19
mbGDML_maldonado_2023
Download Original Data files
49.8 MB
Download Dataset Parquet files
61.3 MB
Download Dataset XYZ files
20.4 MB
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 :
Elements :
C, H, N, O
Source Data :
https://doi.org/10.5281/zenodo.7112197
Source Pub. :
https://doi.org/10.26434/chemrxiv-2023-wdd1r
Num. Configurations : 24,509
Num. Atoms : 711,324
Num. Elements : 4
Methods : IP-SchNet, GFN2-xTB, IP-mbGDML, IP-GAP, MP2
Software : ORCA
Downloads :
19
23-Single-Element-DNPs_RSCDD_2023-Ni
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 :
Elements :
Ni
Source Data :
https://github.com/saidigroup/23-Single-Element-DNPs
Source Pub. :
https://doi.org/10.1039/D3DD00046J
Num. Configurations : 3,778
Num. Atoms : 74,782
Num. Elements : 1
Methods : DFT-PBE
Software : VASP
Downloads :
19
discrepencies_and_error_metrics_NPJ_2023_interstitial_enhanced_training_set
Download Original Data files
254.4 KB
Download Dataset Parquet files
703.2 KB
Download Dataset XYZ files
326.6 KB
Description :
Structures from discrepencies_and_error_metrics_NPJ_2023 training set, enhanced by inclusion of interstitials. The full discrepencies_and_error_metric...
Authors :
Elements :
Si
Source Data :
https://github.com/mogroupumd/Silicon_MLIP_datasets
Source Pub. :
https://doi.org/10.1038/s41524-023-01123-3
Num. Configurations : 218
Num. Atoms : 13,629
Num. Elements : 1
Methods : DFT-PBE
Software : VASP 5.4.4
Downloads :
18
DFT_polymorphs_PNAS_2022_PBE_TS_benzene_validation
Download Original Data files
807.3 KB
Download Dataset XYZ files
831.3 KB
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 :
Elements :
C, H
Source Data :
https://doi.org/10.24435/materialscloud:vp-jf
Source Pub. :
https://doi.org/10.1073/pnas.2111769119
Num. Configurations : 1,000
Num. Atoms : 29,712
Num. Elements : 2
Methods : DFT-PBE+TS
Software : Quantum ESPRESSO v6.3
Downloads :
18
cG-SchNet
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 :
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
Num. Configurations : 23,632
Num. Atoms : 418,729
Num. Elements : 5
Methods : IP-cgSchNet
Software : ORCA
Downloads :
18
UNEP_v1_2023_test
Description :
The test set for UNEP-v1 (version 1 of Unified NeuroEvolution Potential), a model implemented in GPUMD.
Authors :
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/10.48550/arXiv.2311.04732
Num. Configurations : 4,411
Num. Atoms : 318,910
Num. Elements : 16
Methods : DFT-PBE
Software : VASP
Downloads :
18
23-Single-Element-DNPs_RSCDD_2023-Cu
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 :
Elements :
Cu
Source Data :
https://github.com/saidigroup/23-Single-Element-DNPs
Source Pub. :
https://doi.org/10.1039/D3DD00046J
Num. Configurations : 3,355
Num. Atoms : 96,328
Num. Elements : 1
Methods : DFT-PBE
Software : VASP
Downloads :
18
Co_dimer_JPCA_2022
Description :
This dataset contains dimer molecules of Co(II) with potential energy calculations for structures with ferromagnetic and antiferromagnetic spin config...
Authors :
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
Num. Configurations : 2,158
Num. Atoms : 188,149
Num. Elements : 8
Methods : DFT-PBE
Software : Gaussian 16
Downloads :
18
QM-22
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 :
Elements :
C, H, O
Source Data :
https://github.com/jmbowma/QM-22
Source Pub. :
https://doi.org/10.1063/5.0089200
Num. Configurations : 6,762
Num. Atoms : 101,430
Num. Elements : 3
Methods : DFT-B3LYP
Software : MOLPRO
Downloads :
18
DFT_polymorphs_PNAS_2022_PBE0_MBD_succinic_acid_train
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 :
Elements :
C, H, O
Source Data :
https://doi.org/10.24435/materialscloud:vp-jf
Source Pub. :
https://doi.org/10.1073/pnas.2111769119
Num. Configurations : 1,800
Num. Atoms : 50,400
Num. Elements : 3
Methods : DFT-PBE+TS
Software : Quantum ESPRESSO v6.3
Downloads :
18
HfO2_DPGEN_PRB_2021
Download Original Data files
54.4 MB
Download Dataset Parquet files
76.7 MB
Download Dataset XYZ files
79.4 MB
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 :
Elements :
Hf, O
Source Pub. :
https://doi.org/10.1103/PhysRevB.103.024108
Num. Configurations : 28,506
Num. Atoms : 2,736,576
Num. Elements : 2
Methods : DFT-PBE
Software : VASP
Downloads :
18
LiSiPS_SSE_PBEsol
Description :
Approximately 2,300 configurations of Li10SiP2S12, based on crystal structures from the Materials Project database, material ID mp-696129. One of two ...
Authors :
Elements :
Li, P, S, Si
Source Pub. :
https://doi.org/10.1063/5.0041849
Num. Configurations : 2,356
Num. Atoms : 313,100
Num. Elements : 4
Methods : DFT-PBEsol
Software : VASP 5.4.4
Downloads :
18
HEA25_high_entropy_transition-metal_alloys
Download Original Data files
24.2 MB
Download Dataset Parquet files
38.2 MB
Download Dataset XYZ files
24.8 MB
Description :
Dataset from "Modeling high-entropy transition-metal alloys with alchemical compression". Includes 25,000 structures utilized for fitting the aforemen...
Authors :
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. :
http://doi.org/10.48550/arXiv.2212.13254
Num. Configurations : 25,625
Num. Atoms : 1,063,584
Num. Elements : 25
Methods : DFT-PBEsol
Software : VASP
Downloads :
18
V_PRM2019
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 :
Elements :
V
Source Data :
https://gitlab.com/acclab/gap-data/-/tree/master
Source Pub. :
https://doi.org/10.1103/PhysRevMaterials.4.093802
Num. Configurations : 3,801
Num. Atoms : 46,454
Num. Elements : 1
Methods : DFT-PBE
Software : VASP
Downloads :
18
Si_Al_Ti_Seko_PRB_2019_train
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 :
Elements :
Al, Si, Ti
Source Pub. :
https://doi.org/10.1103/PhysRevB.99.214108
Num. Configurations : 36,152
Num. Atoms : 1,774,526
Num. Elements : 3
Methods : DFT-PBE
Software : VASP
Downloads :
18
SIMPLE_NN_SiO2
Download Original Data files
12.1 MB
Download Dataset Parquet files
18.7 MB
Download Dataset XYZ files
13.2 MB
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 :
Elements :
O, Si
Source Data :
https://doi.org/10.17632/pjv2yr7pvr.1
Source Pub. :
https://doi.org/10.1016/j.cpc.2019.04.014
Num. Configurations : 9,997
Num. Atoms : 599,820
Num. Elements : 2
Methods : DFT-PBE
Software : VASP
Downloads :
18
Cationic_phenoxyimine_complexes_of_yttrium
Download Original Data files
128.5 KB
Download Dataset Parquet files
311.6 KB
Description :
This dataset contains DFT calculations that were carried out in conjunction with experimental investigation of a cationic phenoxyimine yttrium complex...
Authors :
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
Num. Configurations : 109
Num. Atoms : 9,074
Num. Elements : 9
Methods : DFT-B3PW91+D3(BJ)
Software : Gaussian 09
Downloads :
17
Si-H-GAP_reference
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 :
Elements :
H, Si
Source Data :
https://github.com/dgunruh/Si-H-GAP
Source Pub. :
https://doi.org/10.1103/PhysRevMaterials.6.065603
Num. Configurations : 114
Num. Atoms : 24,895
Num. Elements : 2
Methods : DFT-PBE
Software : Quantum ESPRESSO
Downloads :
17
DFT_polymorphs_PNAS_2022_PBE0_MBD_glycine_validation
Download Original Data files
175.2 KB
Download Dataset Parquet files
416.7 KB
Download Dataset XYZ files
180.8 KB
Description :
Glycine validation PBE0-MBD dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid,...
Authors :
Elements :
C, H, N, O
Source Data :
https://doi.org/10.24435/materialscloud:vp-jf
Source Pub. :
https://doi.org/10.1073/pnas.2111769119
Num. Configurations : 200
Num. Atoms : 7,120
Num. Elements : 4
Methods : DFT-PBE+TS
Software : Quantum ESPRESSO v6.3
Downloads :
17
discrepencies_and_error_metrics_NPJ_2023_vacancy_enhanced_training_set
Download Original Data files
250.5 KB
Download Dataset Parquet files
725.6 KB
Download Dataset XYZ files
323.8 KB
Description :
Structures from discrepencies_and_error_metrics_NPJ_2023 training set; includes some structures with vacancies. The full discrepencies_and_error_metri...
Authors :
Elements :
Si
Source Data :
https://github.com/mogroupumd/Silicon_MLIP_datasets
Source Pub. :
https://doi.org/10.1038/s41524-023-01123-3
Num. Configurations : 218
Num. Atoms : 13,389
Num. Elements : 1
Methods : DFT-PBE
Software : VASP 5.4.4
Downloads :
17
NiCoCr_NC2020
Download Original Data files
1.1 GB
Download Dataset Parquet files
881.8 KB
Download Dataset XYZ files
465.1 KB
Description :
The face-centered cubic medium-entropy alloy NiCoCr has received considerable attention for its good mechanical properties, uncertain stacking fault e...
Authors :
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
Num. Configurations : 428
Num. Atoms : 40,624
Num. Elements : 3
Methods : DFT-PBE
Software : VASP
Downloads :
17
DFT_polymorphs_PNAS_2022_PBE_TS_glycine_validation
Download Original Data files
469.0 KB
Download Dataset XYZ files
481.6 KB
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 :
Elements :
C, H, N, O
Source Data :
https://doi.org/10.24435/materialscloud:vp-jf
Source Pub. :
https://doi.org/10.1073/pnas.2111769119
Num. Configurations : 500
Num. Atoms : 17,800
Num. Elements : 4
Methods : DFT-PBE+TS
Software : Quantum ESPRESSO v6.3
Downloads :
17
DFT_polymorphs_PNAS_2022_PBE_TS_glycine_test
Download Original Data files
469.7 KB
Download Dataset XYZ files
480.9 KB
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 :
Elements :
C, H, N, O
Source Data :
https://doi.org/10.24435/materialscloud:vp-jf
Source Pub. :
https://doi.org/10.1073/pnas.2111769119
Num. Configurations : 500
Num. Atoms : 17,710
Num. Elements : 4
Methods : DFT-PBE+TS
Software : Quantum ESPRESSO v6.3
Downloads :
17
MISPR
Download Original Data files
1.7 MB
Download Dataset Parquet files
360.0 KB
Download Dataset XYZ files
122.9 KB
Description :
Example dataset for MISPR (Materials Informatics for Structure-Property Relationships) materials science simulation software, with DFT-calculated conf...
Authors :
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
Num. Configurations : 503
Num. Atoms : 8,996
Num. Elements : 9
Methods : DFT-ωB97X, DFT-B3LYP
Software : Gaussian 16
Downloads :
17
sGDML_Toluene_ccsdt_NC2018_train
Download Original Data files
638.0 KB
Download Dataset XYZ files
443.5 KB
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 :
Elements :
C, H
Source Data :
http://sgdml.org/
Source Pub. :
https://doi.org/10.1038/s41467-018-06169-2
Num. Configurations : 997
Num. Atoms : 14,955
Num. Elements : 2
Methods : CCSD(T)
Software : Psi4
Downloads :
17
MD22_DHA
Download Original Data files
85.8 MB
Download Dataset Parquet files
156.0 MB
Download Dataset XYZ files
100.6 MB
Description :
Dataset containing MD trajectories of DHA (docosahexaenoic acid) from the MD22 benchmark set. MD22 represents a collection of datasets in a benchmark ...
Authors :
Elements :
C, H, O
Source Data :
http://sgdml.org/
Source Pub. :
https://doi.org/10.1126/sciadv.adf0873
Num. Configurations : 69,744
Num. Atoms : 3,905,664
Num. Elements : 3
Methods : DFT-PBE+MBE
Software : FHI-aims
Downloads :
17
C7H10O2
Description :
6095 isomers of C7O2H10. Energetics were calculated at the G4MP2 level of theory.
Authors :
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
Num. Configurations : 6,094
Num. Atoms : 115,786
Num. Elements : 3
Methods : G4MP2
Software : Gaussian 09
Downloads :
17
TiO2_CMS2016
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 :
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
Num. Configurations : 7,809
Num. Atoms : 165,080
Num. Elements : 2
Methods : DFT-PBE
Software : Quantum ESPRESSO
Downloads :
17
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
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 :
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
Num. Configurations : 2,112
Num. Atoms : 405,504
Num. Elements : 2
Methods : DFT-revPBE+D3
Software : VASP
Downloads :
17
HO_PNAS_2019
Description :
1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.
Authors :
Elements :
H, O
Source Data :
https://archive.materialscloud.org/record/2018.0020/v1
Source Pub. :
https://doi.org/10.1073/pnas.1815117116
Num. Configurations : 1,588
Num. Atoms : 304,896
Num. Elements : 2
Methods : DFT-revPBE0+D3
Software : CP2K
Downloads :
17
23-Single-Element-DNPs_RSCDD_2023-Mo
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 :
Elements :
Mo
Source Data :
https://github.com/saidigroup/23-Single-Element-DNPs
Source Pub. :
https://doi.org/10.1039/D3DD00046J
Num. Configurations : 3,663
Num. Atoms : 66,220
Num. Elements : 1
Methods : DFT-PBE
Software : VASP
Downloads :
17
aC_JCP_2023_train
Download Original Data files
66.1 MB
Download Dataset Parquet files
82.0 MB
Download Dataset XYZ files
66.2 MB
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...
Authors :
Elements :
C
Source Data :
https://doi.org/10.5281/zenodo.7905585
Source Pub. :
https://doi.org/10.1063/5.0159349
Num. Configurations : 13,462
Num. Atoms : 2,907,792
Num. Elements : 1
Methods : DFT-LDA
Software : VASP
Downloads :
17
sGDML_Benzene_DFT_NC2018
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 :
Elements :
C, H
Source Data :
http://sgdml.org/
Source Pub. :
https://doi.org/10.1126/sciadv.1603015
Num. Configurations : 49,862
Num. Atoms : 598,344
Num. Elements : 2
Methods : DFT-PBE+TS
Software : FHI-aims
Downloads :
17
COLL_validation
Description :
Validation set from COLL. Consists of configurations taken from molecular collisions of different small organic molecules. Energies and forces for 140...
Authors :
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
Num. Configurations : 9,999
Num. Atoms : 101,829
Num. Elements : 3
Methods : DFT-revPBE+D3
Software : ORCA
Downloads :
17
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
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 :
Elements :
Al, Si, Ti
Source Pub. :
https://doi.org/10.1103/PhysRevB.99.214108
Num. Configurations : 3,989
Num. Atoms : 197,628
Num. Elements : 3
Methods : DFT-PBE
Software : VASP
Downloads :
17
JARVIS_SNUMAT
Description :
The JARVIS_SNUMAT dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contains band g...
Authors :
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
Num. Configurations : 10,481
Num. Atoms : 216,749
Num. Elements : 73
Methods : DFT-PBE, DFT-HSE06
Software : VASP
Downloads :
17
NNIP_FeH_PRM_2021
Description :
Approximately 20,000 configurations from a dataset of alpha-iron and hydrogen. Properties include forces and potential energy, calculated using VASP a...
Authors :
Elements :
Fe, H
Source Data :
https://github.com/mengfsou/NNIP-FeH
Source Pub. :
https://doi.org/10.1103/PhysRevMaterials.5.113606
Num. Configurations : 20,800
Num. Atoms : 1,857,588
Num. Elements : 2
Methods : DFT-PBE
Software : VASP
Downloads :
17
mlearn_Li_test
Download Original Data files
65.0 KB
Download Dataset Parquet files
98.3 KB
Download Dataset XYZ files
39.4 KB
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 :
Elements :
Li
Source Data :
https://github.com/materialsvirtuallab/mlearn
Source Pub. :
https://doi.org/10.1021/acs.jpca.9b08723
Num. Configurations : 29
Num. Atoms : 1,320
Num. Elements : 1
Methods : DFT-PBE
Software : VASP
Downloads :
16
discrepencies_and_error_metrics_NPJ_2023_enhanced_validation_set
Download Original Data files
106.3 KB
Download Dataset Parquet files
220.8 KB
Download Dataset XYZ files
91.5 KB
Description :
Structures from discrepencies_and_error_metrics_NPJ_2023 validation set, enhanced by inclusion of rare events. The full discrepencies_and_error_metric...
Authors :
Elements :
Si
Source Data :
https://github.com/mogroupumd/Silicon_MLIP_datasets
Source Pub. :
https://doi.org/10.1038/s41524-023-01123-3
Num. Configurations : 50
Num. Atoms : 3,198
Num. Elements : 1
Methods : DFT-PBE
Software : VASP 5.4.4
Downloads :
16
NEP_qHPF_train
Download Original Data files
640.5 KB
Download Dataset XYZ files
611.2 KB
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 :
Elements :
C
Source Data :
https://doi.org/10.5281/zenodo.7018572
Source Pub. :
https://doi.org/10.1016/j.eml.2022.101929
Num. Configurations : 237
Num. Atoms : 28,440
Num. Elements : 1
Methods : DFT-PBE
Software : VASP
Downloads :
16
DAS_MLIP_CoSb_MgSb
Description :
Approximately 850 configurations of CoSb3 and Mg3Sb2 generated using a dual adaptive sampling (DAS) method for use with machine learning of interatomi...
Authors :
Elements :
Mg, Sb
Source Data :
https://doi.org/10.1103/PhysRevB.104.094310
Source Pub. :
https://doi.org/10.1103/PhysRevB.104.094310
Num. Configurations : 846
Num. Atoms : 247,744
Num. Elements : 2
Methods : DFT-PBE
Software : VASP
Downloads :
16
sGDML_Malonaldehyde_ccsdt_NC2018_train
Download Original Data files
393.9 KB
Download Dataset Parquet files
786.8 KB
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 :
Elements :
C, H, O
Source Data :
http://sgdml.org/
Source Pub. :
https://doi.org/10.1038/s41467-018-06169-2
Num. Configurations : 1,000
Num. Atoms : 9,000
Num. Elements : 3
Methods : CCSD(T)
Software : Psi4
Downloads :
16
QM_hamiltonian_nature_2019
Description :
~100,000 configurations of water, ethanol, malondialdehyde and uracil gathered at the PBE/def2-SVP level of theory using ORCA.
Authors :
Elements :
C, H, N, O
Source Data :
http://quantum-machine.org/datasets/
Source Pub. :
https://doi.org/10.1038/s41467-019-12875-2
Num. Configurations : 91,966
Num. Atoms : 887,691
Num. Elements : 4
Methods : DFT-PBE
Software : ORCA
Downloads :
16
local_polarization_in_oxygen-deficient_LaMnO3_PRR2020
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 :
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
Num. Configurations : 4,513
Num. Atoms : 174,298
Num. Elements : 5
Methods : DFT-PBE+U
Software : Quantum ESPRESSO
Downloads :
16
CGM-MLP_natcomm2023_Ti-C_deposition
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 :
Elements :
C, Ti
Source Data :
https://github.com/sjtudizhang/CGM-MLP
Source Pub. :
https://doi.org/10.1038/s41467-023-44525-z
Num. Configurations : 1,309
Num. Atoms : 259,636
Num. Elements : 2
Methods : DFT-PBE+D3
Software : CP2K
Downloads :
16
ANI-Al_NC2021-test
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 :
Elements :
Al
Source Data :
https://github.com/atomistic-ml/ani-al
Source Pub. :
https://doi.org/10.1038/s41467-021-21376-0
Num. Configurations : 2,769
Num. Atoms : 357,851
Num. Elements : 1
Methods : DFT-PBE
Software : Quantum ESPRESSO
Downloads :
16
FitSNAP_Fe_NPJ_2021
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 :
Elements :
Fe
Source Data :
https://github.com/FitSNAP
Source Pub. :
https://doi.org/10.1038/s41524-021-00617-2
Num. Configurations : 2,157
Num. Atoms : 44,480
Num. Elements : 1
Methods : DFT-PBE
Software : VASP
Downloads :
16
DFT_polymorphs_PNAS_2022_PBE_TS_glycine_train
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 :
Elements :
C, H, N, O
Source Data :
https://doi.org/10.24435/materialscloud:vp-jf
Source Pub. :
https://doi.org/10.1073/pnas.2111769119
Num. Configurations : 29,067
Num. Atoms : 952,530
Num. Elements : 4
Methods : DFT-PBE+TS
Software : Quantum ESPRESSO v6.3
Downloads :
16
ABC2D6-16_PRL_2018
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 :
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
Num. Configurations : 21,881
Num. Atoms : 218,810
Num. Elements : 39
Methods : DFT-PBE
Software : VASP 5.2.2
Downloads :
16
HME21_train
Download Original Data files
16.3 MB
Download Dataset Parquet files
30.4 MB
Download Dataset XYZ files
16.9 MB
Description :
The training set from HME21. The high-temperature multi-element 2021 (HME21) dataset comprises approximately 25,000 configurations, including 37 elem...
Authors :
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
Num. Configurations : 19,954
Num. Atoms : 554,986
Num. Elements : 37
Methods : DFT-PBE
Software : VASP 5.4.4
Downloads :
16
Ti_NPJCM_2021
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 :
Elements :
Ti
Source Pub. :
https://doi.org/10.1038/s41524-021-00661-y
Num. Configurations : 7,376
Num. Atoms : 143,792
Num. Elements : 1
Methods : DFT-PBE
Software : VASP
Downloads :
16
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
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 :
Elements :
C
Source Data :
https://doi.org/10.24435/materialscloud:6h-yj
Source Pub. :
https://doi.org/10.1016/j.cartre.2021.100027
Num. Configurations : 20,006
Num. Atoms : 1,053,753
Num. Elements : 1
Methods : DFT-PBE
Software : VASP
Downloads :
16
mlearn_Si_test
Download Original Data files
60.9 KB
Download Dataset Parquet files
88.7 KB
Download Dataset XYZ files
37.4 KB
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 :
Elements :
Si
Source Data :
https://github.com/materialsvirtuallab/mlearn
Source Pub. :
https://doi.org/10.1021/acs.jpca.9b08723
Num. Configurations : 25
Num. Atoms : 1,525
Num. Elements : 1
Methods : DFT-PBE
Software : VASP
Downloads :
15
mlearn_Cu_test
Download Original Data files
100.8 KB
Download Dataset Parquet files
141.2 KB
Download Dataset XYZ files
61.7 KB
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 :
Elements :
Cu
Source Data :
https://github.com/materialsvirtuallab/mlearn
Source Pub. :
https://doi.org/10.1021/acs.jpca.9b08723
Num. Configurations : 31
Num. Atoms : 3,178
Num. Elements : 1
Methods : DFT-PBE
Software : VASP
Downloads :
15
mlearn_Mo_train
Download Original Data files
2.6 MB
Download Dataset Parquet files
634.9 KB
Download Dataset XYZ files
292.3 KB
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 :
Elements :
Mo
Source Pub. :
https://doi.org/10.1021/acs.jpca.9b08723
Num. Configurations : 194
Num. Atoms : 10,087
Num. Elements : 1
Methods : DFT-PBE
Software : VASP
Downloads :
15
DFT_polymorphs_PNAS_2022_PBE0_MBD_glycine_test
Download Original Data files
163.4 KB
Download Dataset Parquet files
401.8 KB
Download Dataset XYZ files
171.2 KB
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 :
Elements :
C, H, N, O
Source Data :
https://doi.org/10.24435/materialscloud:vp-jf
Source Pub. :
https://doi.org/10.1073/pnas.2111769119
Num. Configurations : 200
Num. Atoms : 6,880
Num. Elements : 4
Methods : DFT-PBE+TS
Software : Quantum ESPRESSO v6.3
Downloads :
15
JARVIS_AGRA_CHO
Download Original Data files
186.6 KB
Download Dataset Parquet files
309.5 KB
Download Dataset XYZ files
99.3 KB
Description :
The JARVIS_AGRA_CHO dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This dataset contains ...
Authors :
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
Num. Configurations : 216
Num. Atoms : 14,472
Num. Elements : 8
Methods : DFT-PBE+D3
Software : VASP
Downloads :
15
ComBat
Download Original Data files
106.0 KB
Download Dataset Parquet files
186.1 KB
Download Dataset XYZ files
63.9 KB
Description :
DFT-optimized geometries and properties for Li-S electrolytes. These make up the Computational Database for Li-S Batteries (ComBat), calculated using ...
Authors :
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
Num. Configurations : 174
Num. Atoms : 4,719
Num. Elements : 9
Methods : DFT-B3LYP
Software : Gaussian 16
Downloads :
15
CoNbV_CMS2019
Download Original Data files
5.0 MB
Download Dataset Parquet files
247.1 KB
Download Dataset XYZ files
90.9 KB
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 :
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
Num. Configurations : 383
Num. Atoms : 2,812
Num. Elements : 3
Methods : DFT-undefined
Software : VASP
Downloads :
15
3BPA_train_300K
Download Original Data files
389.3 KB
Download Dataset Parquet files
961.1 KB
Download Dataset XYZ files
395.7 KB
Description :
Training configurations with MD simulations performed at 300K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) for...
Authors :
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
Num. Configurations : 500
Num. Atoms : 13,500
Num. Elements : 4
Methods : DFT-ωB97X
Software : ORCA
Downloads :
15
3BPA_train_mixed
Download Original Data files
395.2 KB
Download Dataset Parquet files
963.3 KB
Download Dataset XYZ files
402.5 KB
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 :
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
Num. Configurations : 500
Num. Atoms : 13,500
Num. Elements : 4
Methods : DFT-ωB97X
Software : ORCA
Downloads :
15
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
Description :
Dataset containing MD trajectories of the double-walled nanotube supramolecule from the MD22 benchmark set. MD22 represents a collection of datasets i...
Authors :
Elements :
C, H
Source Data :
http://sgdml.org/
Source Pub. :
https://doi.org/10.1126/sciadv.adf0873
Num. Configurations : 5,032
Num. Atoms : 1,861,840
Num. Elements : 2
Methods : DFT-PBE+MBE
Software : FHI-aims
Downloads :
15
sGDML_Aspirin_ccsd_NC2018_train
Download Original Data files
805.4 KB
Download Dataset XYZ files
608.5 KB
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 :
Elements :
C, H, O
Source Data :
http://sgdml.org/
Source Pub. :
https://doi.org/10.1038/s41467-018-06169-2
Num. Configurations : 996
Num. Atoms : 20,916
Num. Elements : 3
Methods : CCSD
Software : Psi4
Downloads :
15
OMat24_validation_aimd-from-PBE-3000-nvt
Download Original Data files
370.2 MB
Download Dataset Parquet files
258.9 MB
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 :
Elements :
Ac, Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl...
Source Pub. :
https://doi.org/10.48550/arXiv.2410.12771
Num. Configurations : 76,478
Num. Atoms : 5,186,115
Num. Elements : 84
Methods : DFT-PBE+U
Software : VASP
Downloads :
15
23-Single-Element-DNPs_RSCDD_2023-Ti
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 :
Elements :
Ti
Source Data :
https://github.com/saidigroup/23-Single-Element-DNPs
Source Pub. :
https://doi.org/10.1039/D3DD00046J
Num. Configurations : 5,436
Num. Atoms : 148,209
Num. Elements : 1
Methods : DFT-PBE
Software : VASP
Downloads :
15
Carbon_GAP_JCP_2020_train
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 :
Elements :
C
Source Data :
https://www.repository.cam.ac.uk/handle/1810/307452
Source Pub. :
https://doi.org/10.1063/5.0005084
Num. Configurations : 6,088
Num. Atoms : 400,275
Num. Elements : 1
Methods : DFT-optB88-vdW
Software : VASP
Downloads :
15
CGM-MLP_natcomm2023_GAP_20
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 :
Elements :
C, Cu
Source Data :
https://github.com/sjtudizhang/CGM-MLP
Source Pub. :
https://doi.org/10.1038/s41467-023-44525-z
Num. Configurations : 6,178
Num. Atoms : 400,485
Num. Elements : 2
Methods : DFT-PBE+D3
Software : CP2K
Downloads :
15
MTPu_2023
Description :
A comprehensive database generated using density functional theory simulations, encompassing a wide range of crystal structures, point defects, extend...
Authors :
Elements :
O, Si
Source Data :
https://gitlab.com/Kazongogit/MTPu
Source Pub. :
https://doi.org/10.48550/arXiv.2311.15170
Num. Configurations : 1,061
Num. Atoms : 71,594
Num. Elements : 2
Methods : DFT-PBE
Software : Quantum ESPRESSO
Downloads :
15
CA-9_test
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 :
Elements :
C
Source Data :
https://doi.org/10.24435/materialscloud:6h-yj
Source Pub. :
https://doi.org/10.1016/j.cartre.2021.100027
Num. Configurations : 2,726
Num. Atoms : 206,238
Num. Elements : 1
Methods : DFT-PBE
Software : VASP
Downloads :
15
CGM-MLP_natcomm2023_Cu-C-O
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 :
Elements :
C, Cu, O
Source Data :
https://github.com/sjtudizhang/CGM-MLP
Source Pub. :
https://doi.org/10.1038/s41467-023-44525-z
Num. Configurations : 1,717
Num. Atoms : 387,151
Num. Elements : 3
Methods : DFT-PBE+D3
Software : CP2K
Downloads :
15
water_ice_PNAS_2021
Download Original Data files
13.3 MB
Download Dataset Parquet files
48.0 MB
Download Dataset XYZ files
14.9 MB
Description :
Dataset generated using a committee-based active learning strategy to build a training dataset for modeling complex aqueous systems.
Authors :
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
Num. Configurations : 1,786
Num. Atoms : 681,912
Num. Elements : 9
Methods : DFT-optB88-vdW, DFT-PBE+D3, DFT-revPBE0+D3, DFT-BLYP+D3
Software : CP2K
Downloads :
15
NMD-18
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 :
Elements :
Al, Ga, In, O
Source Data :
https://qmml.org/datasets.html
Source Pub. :
https://doi.org/10.1038/s41524-019-0239-3
Num. Configurations : 3,000
Num. Atoms : 185,070
Num. Elements : 4
Methods : DFT-PBE
Software : FHI-aims
Downloads :
15
Hydrogen-induced_insulating_state_SmNiO3
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 :
Elements :
H, Ni, O, Sm
Source Data :
https://doi.org/10.24435/materialscloud:4w-qm
Source Pub. :
https://doi.org/10.48550/arXiv.2210.07656
Num. Configurations : 3,318
Num. Atoms : 156,419
Num. Elements : 4
Methods : DFT-PBE+U
Software : VASP
Downloads :
15
HDNNP_H2O
Download Original Data files
76.2 MB
Download Dataset Parquet files
121.2 MB
Download Dataset XYZ files
50.6 MB
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 :
Elements :
H, O
Source Data :
https://doi.org/10.5281/zenodo.2634097
Source Pub. :
https://doi.org/10.1073/pnas.1602375113
Num. Configurations : 14,537
Num. Atoms : 1,523,796
Num. Elements : 2
Methods : DFT-RPBE+D3, DFT-BLYP, DFT-rPBE, DFT-BLYP+D3
Software : FHI-aims
Downloads :
15
23-Single-Element-DNPs_RSCDD_2023-Sr
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 :
Elements :
Sr
Source Data :
https://github.com/saidigroup/23-Single-Element-DNPs
Source Pub. :
https://doi.org/10.1039/D3DD00046J
Num. Configurations : 3,037
Num. Atoms : 48,387
Num. Elements : 1
Methods : DFT-PBE
Software : VASP
Downloads :
15
REANN_CO2_Ni100
Description :
Approximately 9,850 configurations of CO2 with a movable Ni(100) surface.
Authors :
Elements :
C, Ni, O
Source Data :
https://github.com/zhangylch/REANN
Source Pub. :
https://doi.org/10.1021/acs.jpclett.9b00085
Num. Configurations : 9,845
Num. Atoms : 383,955
Num. Elements : 3
Methods : DFT-PBE
Software : VASP
Downloads :
15
xxMD-DFT_train
Download Original Data files
20.3 MB
Download Dataset Parquet files
48.1 MB
Download Dataset XYZ files
24.1 MB
Description :
Training dataset from xxMD-DFT. The xxMD (Extended Excited-state Molecular Dynamics) dataset is a comprehensive collection of non-adiabatic trajectori...
Authors :
Elements :
C, H, N, O, S
Source Data :
https://github.com/zpengmei/xxMD
Source Pub. :
https://doi.org/10.48550/arXiv.2308.11155
Num. Configurations : 43,385
Num. Atoms : 807,298
Num. Elements : 5
Methods : DFT-M06
Software : Psi4
Downloads :
15
Mo_PRM2019
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 :
Elements :
Mo
Source Data :
https://gitlab.com/acclab/gap-data/-/tree/master/Mo
Source Pub. :
https://doi.org/10.1103/PhysRevMaterials.4.093802
Num. Configurations : 3,785
Num. Atoms : 45,667
Num. Elements : 1
Methods : DFT-PBE
Software : VASP
Downloads :
15
Nb_PRM2019
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 :
Elements :
Nb
Source Data :
https://gitlab.com/acclab/gap-data/-/tree/master/
Source Pub. :
https://doi.org/10.1103/PhysRevMaterials.4.093802
Num. Configurations : 3,787
Num. Atoms : 45,641
Num. Elements : 1
Methods : DFT-PBE
Software : VASP
Downloads :
15
CA-9_BR_validation
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 :
Elements :
C
Source Data :
https://doi.org/10.24435/materialscloud:6h-yj
Source Pub. :
https://doi.org/10.1016/j.cartre.2021.100027
Num. Configurations : 4,002
Num. Atoms : 214,310
Num. Elements : 1
Methods : DFT-PBE
Software : VASP
Downloads :
15
adatoms_on_single-layer_graphene_PRR2021
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 :
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
Num. Configurations : 18
Num. Atoms : 774
Num. Elements : 11
Methods : DFT-PBE
Software : VASP
Downloads :
14
mlearn_Ni_test
Download Original Data files
103.5 KB
Download Dataset Parquet files
148.6 KB
Download Dataset XYZ files
64.5 KB
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 :
Elements :
Ni
Source Data :
https://github.com/materialsvirtuallab/mlearn
Source Pub. :
https://doi.org/10.1021/acs.jpca.9b08723
Num. Configurations : 31
Num. Atoms : 3,158
Num. Elements : 1
Methods : DFT-PBE
Software : VASP
Downloads :
14
NEP_qHPF_test
Download Original Data files
117.8 KB
Download Dataset Parquet files
220.7 KB
Download Dataset XYZ files
100.1 KB
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 :
Elements :
C
Source Data :
https://doi.org/10.5281/zenodo.7018572
Source Pub. :
https://doi.org/10.1016/j.eml.2022.101929
Num. Configurations : 39
Num. Atoms : 4,680
Num. Elements : 1
Methods : DFT-PBE
Software : VASP
Downloads :
14
doped_CsPbI3_energetics_train_validate
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 :
Elements :
Cd, Cs, I, Pb, Zn
Source Pub. :
https://doi.org/10.1016/j.commatsci.2023.112672
Num. Configurations : 140
Num. Atoms : 22,400
Num. Elements : 5
Methods : DFT-PBE
Software : VASP
Downloads :
14
DFT_polymorphs_PNAS_2022_PBE0_MBD_succinic_acid_test
Download Original Data files
133.1 KB
Download Dataset Parquet files
341.1 KB
Download Dataset XYZ files
140.4 KB
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 :
Elements :
C, H, O
Source Data :
https://doi.org/10.24435/materialscloud:vp-jf
Source Pub. :
https://doi.org/10.1073/pnas.2111769119
Num. Configurations : 200
Num. Atoms : 5,600
Num. Elements : 3
Methods : DFT-PBE+TS
Software : Quantum ESPRESSO v6.3
Downloads :
14
TiMoS_alloys_CMS2021
Download Original Data files
734.6 KB
Download Dataset Parquet files
201.3 KB
Download Dataset XYZ files
74.4 KB
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 :
Elements :
Mo, S, Ti
Source Data :
https://eprints.soton.ac.uk/443461/
Source Pub. :
https://doi.org/10.1016/j.commatsci.2020.110044
Num. Configurations : 259
Num. Atoms : 3,996
Num. Elements : 3
Methods : DFT-SCAN+rVV10
Software : VASP 5.4.3
Downloads :
14
vanadium_in_high_entropy_alloys_AM2020
Download Original Data files
16.3 MB
Download Dataset Parquet files
468.9 KB
Download Dataset XYZ files
240.0 KB
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 :
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
Num. Configurations : 232
Num. Atoms : 21,148
Num. Elements : 2
Methods : DFT-PBE
Software : VASP
Downloads :
14
CGM-MLP_natcomm2023_screening_deposited-carbon@Cu_test
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 :
Elements :
C, Cu
Source Data :
https://github.com/sjtudizhang/CGM-MLP
Source Pub. :
https://doi.org/10.1038/s41467-023-44525-z
Num. Configurations : 469
Num. Atoms : 156,312
Num. Elements : 2
Methods : DFT-PBE+D3
Software : CP2K
Downloads :
14
CGM-MLP_natcomm2023_screening_amorphous_carbon_test
Download Original Data files
883.3 KB
Download Dataset XYZ files
894.9 KB
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 :
Elements :
C
Source Data :
https://github.com/sjtudizhang/CGM-MLP
Source Pub. :
https://doi.org/10.1038/s41467-023-44525-z
Num. Configurations : 494
Num. Atoms : 32,279
Num. Elements : 1
Methods : DFT-PBE+D3
Software : CP2K
Downloads :
14
HO_LiMoNiTi_NPJCM_2020_LiMoNiTi_train
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 :
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
Num. Configurations : 824
Num. Atoms : 46,144
Num. Elements : 5
Methods : DFT-SCAN
Software : VASP
Downloads :
14
LiTiO_Science_2020
Description :
This dataset contains configurations of lithium titanate from the publication Kinetic Pathways of ionic transport in fast-charging lithium titanate. I...
Authors :
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
Num. Configurations : 848
Num. Atoms : 149,914
Num. Elements : 4
Methods : DFT-PBE
Software : VASP
Downloads :
14
sGDML_Benzene_ccsdt_NC2018_train
Download Original Data files
500.0 KB
Download Dataset Parquet files
961.9 KB
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 :
Elements :
C, H
Source Data :
http://sgdml.org/
Source Pub. :
https://doi.org/10.1038/s41467-018-06169-2
Num. Configurations : 999
Num. Atoms : 11,988
Num. Elements : 2
Methods : CCSD(T)
Software : Psi4
Downloads :
14
a-AlOx_JCP_2020
Download Original Data files
143.5 MB
Download Dataset Parquet files
154.6 MB
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 :
Elements :
Al, O
Source Data :
https://doi.org/10.24435/materialscloud:y1-zd
Source Pub. :
https://doi.org/10.1063/5.0026289
Num. Configurations : 123,560
Num. Atoms : 4,541,194
Num. Elements : 2
Methods : DFT-PBE
Software : VASP
Downloads :
14
GST_GAP_22_main
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 :
Elements :
Ge, Sb, Te
Source Data :
https://doi.org/10.5281/zenodo.8208202
Source Pub. :
https://doi.org/10.1038/s41928-023-01030-x
Num. Configurations : 2,690
Num. Atoms : 341,004
Num. Elements : 3
Methods : DFT-PBEsol
Software : CASTEP
Downloads :
14
3BPA_test_dih_beta150
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 :
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
Num. Configurations : 2,350
Num. Atoms : 63,450
Num. Elements : 4
Methods : DFT-ωB97X
Software : ORCA
Downloads :
14
CGM-MLP_natcomm2023_Cu-C-O_deposition
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 :
Elements :
C, Cu
Source Data :
https://github.com/sjtudizhang/CGM-MLP
Source Pub. :
https://doi.org/10.1038/s41467-023-44525-z
Num. Configurations : 1,693
Num. Atoms : 326,182
Num. Elements : 2
Methods : DFT-PBE+D3
Software : CP2K
Downloads :
14
DFT_polymorphs_PNAS_2022_PBE0_MBD_benzene_train
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 :
Elements :
C, H
Source Data :
https://doi.org/10.24435/materialscloud:vp-jf
Source Pub. :
https://doi.org/10.1073/pnas.2111769119
Num. Configurations : 1,799
Num. Atoms : 49,512
Num. Elements : 2
Methods : DFT-PBE+TS
Software : Quantum ESPRESSO v6.3
Downloads :
14
PtNi_alloy_NPJ2022
Download Original Data files
37.3 MB
Download Dataset Parquet files
40.6 MB
Download Dataset XYZ files
25.3 MB
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 :
Elements :
Ni, Pt
Source Data :
https://zenodo.org/record/5645281#.Y2CPkeTMJEa
Source Pub. :
https://doi.org/10.1038/s41524-022-00807-6
Num. Configurations : 6,820
Num. Atoms : 1,072,856
Num. Elements : 2
Methods : DFT-rPBE
Software : VASP
Downloads :
14
Zn_MTP_CMS2023
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 :
Elements :
Zn
Source Data :
https://github.com/meihaojie/Zn_system/tree/main
Source Pub. :
https://doi.org/10.1016/j.commatsci.2023.112723
Num. Configurations : 13,299
Num. Atoms : 276,240
Num. Elements : 1
Methods : DFT-PBE
Software : VASP
Downloads :
14
BOTnet_ACAC_2022_isolated
Description :
Energies of the isolated atoms evalauted at the reference DFT settings. Acetylacetone dataset generated from a long molecular dynamics simulation at 3...
Authors :
Elements :
C, H, O
Source Data :
https://github.com/davkovacs/BOTNet-datasets
Source Pub. :
https://doi.org/10.48550/arXiv.2205.06643
Num. Configurations : 3
Num. Atoms : 3
Num. Elements : 3
Methods : DFT-PBE+D3
Software : ORCA 5.0
Downloads :
13
3BPA_isolated_atoms
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 :
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
Num. Configurations : 4
Num. Atoms : 4
Num. Elements : 4
Methods : DFT-ωB97X
Software : ORCA
Downloads :
13
mlearn_Mo_test
Download Original Data files
58.6 KB
Download Dataset Parquet files
89.1 KB
Download Dataset XYZ files
35.3 KB
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 :
Elements :
Mo
Source Data :
https://github.com/materialsvirtuallab/mlearn
Source Pub. :
https://doi.org/10.1021/acs.jpca.9b08723
Num. Configurations : 23
Num. Atoms : 1,189
Num. Elements : 1
Methods : DFT-PBE
Software : VASP
Downloads :
13
doped_CsPbI3_energetics_test
Download Original Data files
1.9 MB
Download Dataset Parquet files
524.2 KB
Download Dataset XYZ files
105.8 KB
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 :
Elements :
Cd, Cs, I, Pb, Zn
Source Pub. :
https://doi.org/10.1016/j.commatsci.2023.112672
Num. Configurations : 60
Num. Atoms : 9,600
Num. Elements : 5
Methods : DFT-PBE
Software : VASP
Downloads :
13
solute_strengthening_of_prism_edge_locations_in_Mg_alloys
Download Original Data files
303.2 MB
Download Dataset Parquet files
562.7 KB
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 :
Elements :
Mg, Zn
Source Data :
https://doi.org/10.24435/materialscloud:1e-c7
Source Pub. :
http://doi.org/10.1016/j.euromechsol.2023.105128
Num. Configurations : 94
Num. Atoms : 28,615
Num. Elements : 2
Methods : DFT-PBE
Software : VASP
Downloads :
13
DFT_polymorphs_PNAS_2022_PBE0_MBD_benzene_test
Download Original Data files
138.6 KB
Download Dataset Parquet files
349.8 KB
Download Dataset XYZ files
145.9 KB
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 :
Elements :
C, H
Source Data :
https://doi.org/10.24435/materialscloud:vp-jf
Source Pub. :
https://doi.org/10.1073/pnas.2111769119
Num. Configurations : 200
Num. Atoms : 5,760
Num. Elements : 2
Methods : DFT-PBE+TS
Software : Quantum ESPRESSO v6.3
Downloads :
13
JARVIS_AGRA_COOH
Download Original Data files
247.4 KB
Download Dataset Parquet files
397.6 KB
Download Dataset XYZ files
131.5 KB
Description :
The JARVIS_AGRA_COOH dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This dataset contains...
Authors :
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
Num. Configurations : 280
Num. Atoms : 19,040
Num. Elements : 8
Methods : DFT-PBE
Software : VASP
Downloads :
13
datasets_for_magnetic_MTP_NatSR2024_verification
Download Original Data files
116.5 KB
Download Dataset Parquet files
333.6 KB
Download Dataset XYZ files
117.9 KB
Description :
This is the verification dataset (see companion training dataset: datasets_for_magnetic_MTP_NatSR2024_training) used in training a magnetic multi-comp...
Authors :
Elements :
Al, Fe
Source Data :
https://gitlab.com/ivannovikov/datasets_for_magnetic_MTP
Source Pub. :
https://doi.org/10.1038/s41598-023-46951-x
Num. Configurations : 210
Num. Atoms : 3,360
Num. Elements : 2
Methods : DFT-PBE
Software : ABINIT
Downloads :
13
DFT_polymorphs_PNAS_2022_PBE_TS_succinic_acid_validation
Download Original Data files
383.0 KB
Download Dataset Parquet files
856.6 KB
Download Dataset XYZ files
395.1 KB
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 :
Elements :
C, H, O
Source Data :
https://doi.org/10.24435/materialscloud:vp-jf
Source Pub. :
https://doi.org/10.1073/pnas.2111769119
Num. Configurations : 500
Num. Atoms : 14,000
Num. Elements : 3
Methods : DFT-PBE+TS
Software : Quantum ESPRESSO v6.3
Downloads :
13
DFT_polymorphs_PNAS_2022_PBE_TS_succinic_acid_test
Download Original Data files
378.3 KB
Download Dataset Parquet files
853.9 KB
Download Dataset XYZ files
391.1 KB
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 :
Elements :
C, H, O
Source Data :
https://doi.org/10.24435/materialscloud:vp-jf
Source Pub. :
https://doi.org/10.1073/pnas.2111769119
Num. Configurations : 500
Num. Atoms : 14,000
Num. Elements : 3
Methods : DFT-PBE+TS
Software : Quantum ESPRESSO v6.3
Downloads :
13
HO_LiMoNiTi_NPJCM_2020_bulk_water_train_test
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 :
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
Num. Configurations : 700
Num. Atoms : 134,400
Num. Elements : 2
Methods : DFT-revPBE+D3
Software : VASP
Downloads :
13
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
Description :
This dataset contains pristine monolayer phosphorene as well as structures with monovacancies which were used to train an artificial neural network (A...
Authors :
Elements :
P
Source Data :
https://doi.org/10.5281/zenodo.8421094
Source Pub. :
https://doi.org/10.1021/acs.jpcc.3c05713
Num. Configurations : 5,085
Num. Atoms : 722,033
Num. Elements : 1
Methods : DFT-PBE
Software : VASP
Downloads :
13
sGDML_Ethanol_ccsdt_NC2018_test
Download Original Data files
384.1 KB
Download Dataset Parquet files
786.2 KB
Download Dataset XYZ files
279.2 KB
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 :
Elements :
C, H, O
Source Data :
http://sgdml.org/
Source Pub. :
https://doi.org/10.1038/s41467-018-06169-2
Num. Configurations : 1,000
Num. Atoms : 9,000
Num. Elements : 3
Methods : CCSD(T)
Software : Psi4
Downloads :
13
MD22_buckyball_catcher
Download Original Data files
19.5 MB
Download Dataset Parquet files
33.5 MB
Download Dataset XYZ files
22.0 MB
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 :
Elements :
C, H
Source Data :
http://sgdml.org/
Source Pub. :
https://doi.org/10.1126/sciadv.adf0873
Num. Configurations : 6,102
Num. Atoms : 903,096
Num. Elements : 2
Methods : DFT-PBE+MBE
Software : FHI-aims
Downloads :
13
3BPA_test_600K
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 :
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
Num. Configurations : 2,138
Num. Atoms : 57,726
Num. Elements : 4
Methods : DFT-ωB97X
Software : ORCA
Downloads :
13
23-Single-Element-DNPs_RSCDD_2023-Pd
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 :
Elements :
Pd
Source Data :
https://github.com/saidigroup/23-Single-Element-DNPs
Source Pub. :
https://doi.org/10.1039/D3DD00046J
Num. Configurations : 3,413
Num. Atoms : 137,688
Num. Elements : 1
Methods : DFT-PBE
Software : VASP
Downloads :
13
3BPA_test_1200K
Description :
Test configurations with MD simulations performed at 1200K from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force ...
Authors :
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
Num. Configurations : 2,139
Num. Atoms : 57,753
Num. Elements : 4
Methods : DFT-ωB97X
Software : ORCA
Downloads :
13
ANI-Al_NC2021-train
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 :
Elements :
Al
Source Data :
https://github.com/atomistic-ml/ani-al
Source Pub. :
https://doi.org/10.1038/s41467-021-21376-0
Num. Configurations : 2,779
Num. Atoms : 363,129
Num. Elements : 1
Methods : DFT-PBE
Software : Quantum ESPRESSO
Downloads :
13
23-Single-Element-DNPs_RSCDD_2023-Ge
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 :
Elements :
Ge
Source Data :
https://github.com/saidigroup/23-Single-Element-DNPs
Source Pub. :
https://doi.org/10.1039/D3DD00046J
Num. Configurations : 2,810
Num. Atoms : 188,884
Num. Elements : 1
Methods : DFT-PBE
Software : VASP
Downloads :
13
HO_LiMoNiTi_NPJCM_2020_LiMoNiTi_validation
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 :
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
Num. Configurations : 1,792
Num. Atoms : 100,352
Num. Elements : 5
Methods : DFT-SCAN
Software : VASP
Downloads :
13
23-Single-Element-DNPs_RSCDD_2023-Nb
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 :
Elements :
Nb
Source Data :
https://github.com/saidigroup/23-Single-Element-DNPs
Source Pub. :
https://doi.org/10.1039/D3DD00046J
Num. Configurations : 3,114
Num. Atoms : 54,086
Num. Elements : 1
Methods : DFT-PBE
Software : VASP
Downloads :
13
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
Description :
The extended training dataset for GST_GAP_22, calculated using the PBEsol functional. New configurations, simulated under external electric fields, we...
Authors :
Elements :
Ge, Sb, Te
Source Data :
https://doi.org/10.5281/zenodo.8208202
Source Pub. :
https://doi.org/10.1038/s41928-023-01030-x
Num. Configurations : 2,913
Num. Atoms : 398,991
Num. Elements : 3
Methods : DFT-PBEsol
Software : CASTEP
Downloads :
13
HME21_test
Description :
The test set from HME21. The high-temperature multi-element 2021 (HME21) dataset comprises approximately 25,000 configurations, including 37 elements...
Authors :
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
Num. Configurations : 2,495
Num. Atoms : 69,572
Num. Elements : 37
Methods : DFT-PBE
Software : VASP 5.4.4
Downloads :
13
HME21_validation
Description :
The validation set from HME21. The high-temperature multi-element 2021 (HME21) dataset comprises approximately 25,000 configurations, including 37 el...
Authors :
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
Num. Configurations : 2,498
Num. Atoms : 69,420
Num. Elements : 37
Methods : DFT-PBE
Software : VASP 5.4.4
Downloads :
13
Ta_PRM2019
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 :
Elements :
Ta
Source Data :
https://gitlab.com/acclab/gap-data/-/tree/master
Source Pub. :
https://doi.org/10.1103/PhysRevMaterials.4.093802
Num. Configurations : 3,773
Num. Atoms : 45,385
Num. Elements : 1
Methods : DFT-PBE
Software : VASP
Downloads :
13
Cu_FHI-aims_NPJCM_2021
Description :
Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variant...
Authors :
Elements :
Cu
Source Data :
https://doi.org/10.5281/zenodo.4734035
Source Pub. :
https://doi.org/10.1038/s41524-021-00559-9
Num. Configurations : 46,327
Num. Atoms : 307,430
Num. Elements : 1
Methods : DFT-PBE
Software : FHI-aims
Downloads :
13
Yttrium-catalyzed_benzylic_C-H_alkylations_of_alkylpyridines_with_olefins
Download Original Data files
48.2 KB
Download Dataset Parquet files
117.2 KB
Download Dataset XYZ files
43.0 KB
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 :
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
Num. Configurations : 58
Num. Atoms : 3,514
Num. Elements : 4
Methods : DFT-M06-L
Software : Gaussian 09
Downloads :
12
discrepencies_and_error_metrics_NPJ_2023_vacancy_re_testing_set
Download Original Data files
397.4 KB
Download Dataset Parquet files
923.0 KB
Description :
Structures from discrepencies_and_error_metrics_NPJ_2023 test set; these include a single migrating vacancy. The full discrepencies_and_error_metrics_...
Authors :
Elements :
Si
Source Data :
https://github.com/mogroupumd/Silicon_MLIP_datasets
Source Pub. :
https://doi.org/10.1038/s41524-023-01123-3
Num. Configurations : 100
Num. Atoms : 6,300
Num. Elements : 1
Methods : DFT-PBE
Software : VASP 5.4.4
Downloads :
12
DFT_polymorphs_PNAS_2022_PBE0_MBD_benzene_validation
Download Original Data files
152.5 KB
Download Dataset Parquet files
368.1 KB
Download Dataset XYZ files
157.6 KB
Description :
Benzene validation PBE0-MBD dataset from "Semi-local and hybrid functional DFT data for thermalised snapshots of polymorphs of benzene, succinic acid,...
Authors :
Elements :
C, H
Source Data :
https://doi.org/10.24435/materialscloud:vp-jf
Source Pub. :
https://doi.org/10.1073/pnas.2111769119
Num. Configurations : 200
Num. Atoms : 6,072
Num. Elements : 2
Methods : DFT-PBE+TS
Software : Quantum ESPRESSO v6.3
Downloads :
12
LiGePS_SSE_PBE
Description :
Approximately 6,500 configurations of Li10GeP2S12, based on crystal structures from the Materials Project database, material ID mp-696129. One of two ...
Authors :
Elements :
Ge, Li, P, S
Source Pub. :
https://doi.org/10.1063/5.0041849
Num. Configurations : 6,549
Num. Atoms : 1,478,600
Num. Elements : 4
Methods : DFT-PBE
Software : VASP 5.4.4
Downloads :
12
JARVIS_DFT_2D_3_12_2021
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 :
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
Num. Configurations : 887
Num. Atoms : 6,230
Num. Elements : 81
Methods : DFT-optB88-vdW, DFT-TBmBJ
Software : VASP
Downloads :
12
AlNiTi_CMS_2019
Download Original Data files
109.5 MB
Download Dataset XYZ files
749.4 KB
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 :
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
Num. Configurations : 2,666
Num. Atoms : 24,851
Num. Elements : 3
Methods : DFT-undefined
Software : VASP
Downloads :
12
Ag-PBE_MSMSE_2021
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 :
Elements :
Ag
Source Pub. :
https://doi.org/10.48550/arXiv.2108.06232
Num. Configurations : 7,589
Num. Atoms : 152,114
Num. Elements : 1
Methods : DFT-PBE+D3
Software : VASP
Downloads :
12
23-Single-Element-DNPs_RSCDD_2023-Zn
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 :
Elements :
Zn
Source Data :
https://github.com/saidigroup/23-Single-Element-DNPs
Source Pub. :
https://doi.org/10.1039/D3DD00046J
Num. Configurations : 3,852
Num. Atoms : 102,160
Num. Elements : 1
Methods : DFT-PBE
Software : VASP
Downloads :
12
LiGePS_SSE_PBEsol
Description :
Approximately 2,800 configurations of Li10GeP2S12, based on crystal structures from the Materials Project database, material ID mp-696129. One of two ...
Authors :
Elements :
Ge, Li, P, S
Source Pub. :
https://doi.org/10.1063/5.0041849
Num. Configurations : 2,835
Num. Atoms : 504,350
Num. Elements : 4
Methods : DFT-PBEsol
Software : VASP 5.4.4
Downloads :
12
water_ice_JCP_2020
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 :
Elements :
H, O
Source Data :
https://doi.org/10.5281/zenodo.4004590
Source Pub. :
https://doi.org/10.1063/5.0016004
Num. Configurations : 8,814
Num. Atoms : 2,304,144
Num. Elements : 2
Methods : DFT-revPBE0+D3
Software : CP2K
Downloads :
12
JARVIS_mlearn
Description :
The JARVIS_mlearn dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contains config...
Authors :
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
Num. Configurations : 1,566
Num. Atoms : 115,742
Num. Elements : 6
Methods : DFT-PBE
Software : VASP 5.4.1
Downloads :
12
W_PRB2019
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 :
Elements :
W
Source Pub. :
https://doi.org/10.1103/PhysRevB.100.144105
Num. Configurations : 3,528
Num. Atoms : 42,068
Num. Elements : 1
Methods : DFT-PBE
Software : VASP
Downloads :
12
3BPA_test_300K
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 :
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
Num. Configurations : 1,669
Num. Atoms : 45,063
Num. Elements : 4
Methods : DFT-ωB97X
Software : ORCA
Downloads :
12
Co_dimer_JPCA_2022_train
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 :
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
Num. Configurations : 1,794
Num. Atoms : 154,593
Num. Elements : 8
Methods : DFT-PBE
Software : Gaussian 16
Downloads :
12
Silica_NPJCM_2022
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 :
Elements :
O, Si
Source Data :
https://doi.org/10.5281/zenodo.6353683
Source Pub. :
https://doi.org/10.1038/s41524-022-00768-w
Num. Configurations : 3,074
Num. Atoms : 268,118
Num. Elements : 2
Methods : DFT-SCAN
Software : VASP
Downloads :
12
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
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 :
Elements :
C
Source Data :
https://doi.org/10.24435/materialscloud:6h-yj
Source Pub. :
https://doi.org/10.1016/j.cartre.2021.100027
Num. Configurations : 20,012
Num. Atoms : 1,099,992
Num. Elements : 1
Methods : DFT-PBE
Software : VASP
Downloads :
12
Mg_edmonds_2022
Description :
16748 configurations of magnesium with gathered energy, stress and forces at the DFT level of theory.
Authors :
Elements :
Mg
Source Data :
https://doi.org/10.17617/3.A3MB7Z
Source Pub. :
https://doi.org/10.1103/PhysRevB.107.104103
Num. Configurations : 16,746
Num. Atoms : 78,239
Num. Elements : 1
Methods : DFT-PBE
Software : VASP 5.4.4
Downloads :
12
CA-9_RR_validation
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 :
Elements :
C
Source Data :
https://doi.org/10.24435/materialscloud:6h-yj
Source Pub. :
https://doi.org/10.1016/j.cartre.2021.100027
Num. Configurations : 4,001
Num. Atoms : 218,129
Num. Elements : 1
Methods : DFT-PBE
Software : VASP
Downloads :
12
OMat24_validation_rattled_500_subsampled
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 :
Elements :
Ac, Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl...
Source Pub. :
https://doi.org/10.48550/arXiv.2410.12771
Num. Configurations : 39,464
Num. Atoms : 564,068
Num. Elements : 85
Methods : DFT-PBE+U
Software : VASP
Downloads :
12
CA-9_training
Download Original Data files
95.8 MB
Download Dataset Parquet files
112.4 MB
Download Dataset XYZ files
68.5 MB
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 :
Elements :
C
Source Data :
https://doi.org/10.24435/materialscloud:6h-yj
Source Pub. :
https://doi.org/10.1016/j.cartre.2021.100027
Num. Configurations : 39,993
Num. Atoms : 2,195,024
Num. Elements : 1
Methods : DFT-PBE
Software : VASP
Downloads :
12
Zr_Sn_JNM_2024
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 :
Elements :
Sn, Zr
Source Data :
https://github.com/meihaojie/Zr_Sn_system
Source Pub. :
https://doi.org/10.1016/j.jnucmat.2023.154794
Num. Configurations : 23,232
Num. Atoms : 680,289
Num. Elements : 2
Methods : DFT-PBE
Software : VASP
Downloads :
12
CoCrFeNiPd_MRL2020
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 :
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
Num. Configurations : 102
Num. Atoms : 8,508
Num. Elements : 5
Methods : DFT-PBEsol
Software : VASP
Downloads :
11
Al_Cu_Mg_GSFE_JMPS2019
Download Original Data files
60.6 MB
Download Dataset Parquet files
146.7 KB
Download Dataset XYZ files
34.9 KB
Description :
Dataset from "Stress-dependence of generalized stacking fault energies":DFT calculations of generalized stacking fault energies (GSFE) for Al, Cu, and...
Authors :
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
Num. Configurations : 272
Num. Atoms : 3,264
Num. Elements : 3
Methods : DFT-PBE
Software : VASP
Downloads :
11
calcium_ferrites_as_cathodes_ca4fe9o17
Description :
Dataset for "Appraisal of calcium ferrites as cathodes for calcium rechargeable batteries: DFT, synthesis, characterization and electrochemistry of Ca...
Authors :
Elements :
Ca, Fe, O
Source Data :
https://doi.org/10.24435/materialscloud:xk-sn
Source Pub. :
http://doi.org/10.1039/c9dt04688g
Num. Configurations : 345
Num. Atoms : 35,462
Num. Elements : 3
Methods : DFT-PBE
Software : VASP 4.6.35
Downloads :
11
BOTnet_ACAC_2022_train_300K_MD
Download Original Data files
220.7 KB
Download Dataset Parquet files
566.7 KB
Download Dataset XYZ files
229.7 KB
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 :
Elements :
C, H, O
Source Data :
https://github.com/davkovacs/BOTNet-datasets
Source Pub. :
https://doi.org/10.48550/arXiv.2205.06643
Num. Configurations : 500
Num. Atoms : 7,500
Num. Elements : 3
Methods : DFT-PBE+D3
Software : ORCA 5.0
Downloads :
11
CuPd_CMS2019
Download Original Data files
9.7 MB
Download Dataset Parquet files
280.1 KB
Download Dataset XYZ files
95.3 KB
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 :
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
Num. Configurations : 522
Num. Atoms : 2,450
Num. Elements : 2
Methods : DFT-undefined
Software : VASP
Downloads :
11
JARVIS_TinNet_O
Download Original Data files
61.9 KB
Download Dataset Parquet files
346.1 KB
Download Dataset XYZ files
56.0 KB
Description :
The JARVIS_TinNet dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contains config...
Authors :
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
Num. Configurations : 747
Num. Atoms : 12,699
Num. Elements : 36
Methods : DFT-PBE
Software : Quantum ESPRESSO
Downloads :
11
oxygen-vacancy_defects_in_Cu2O(111)
Download Original Data files
223.2 MB
Download Dataset Parquet files
476.0 MB
Description :
This dataset investigates the effect of defects, such as copper and oxygen vacancies, in cuprous oxide films. Structures include oxygen vacancies form...
Authors :
Elements :
Cu, O
Source Data :
https://doi.org/10.24435/materialscloud:3z-bk
Source Pub. :
http://doi.org/10.1088/2516-1075/ace0aa
Num. Configurations : 855
Num. Atoms : 604,801
Num. Elements : 2
Methods : DFT-PBE+U+D3
Software : CP2K
Downloads :
11
sGDML_Ethanol_ccsdt_NC2018_train
Download Original Data files
383.8 KB
Download Dataset Parquet files
783.8 KB
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 :
Elements :
C, H, O
Source Data :
http://sgdml.org/
Source Pub. :
https://doi.org/10.1038/s41467-018-06169-2
Num. Configurations : 998
Num. Atoms : 8,982
Num. Elements : 3
Methods : CCSD(T)
Software : Psi4
Downloads :
11
DFT_polymorphs_PNAS_2022_PBE_TS_benzene_test
Download Original Data files
807.9 KB
Download Dataset XYZ files
832.1 KB
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 :
Elements :
C, H
Source Data :
https://doi.org/10.24435/materialscloud:vp-jf
Source Pub. :
https://doi.org/10.1073/pnas.2111769119
Num. Configurations : 1,000
Num. Atoms : 29,736
Num. Elements : 2
Methods : DFT-PBE+TS
Software : Quantum ESPRESSO v6.3
Downloads :
11
CHON_JCP_2020
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 :
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
Num. Configurations : 3,774
Num. Atoms : 60,197
Num. 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 :
11
23-Single-Element-DNPs_RSCDD_2023-Pb
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 :
Elements :
Pb
Source Data :
https://github.com/saidigroup/23-Single-Element-DNPs
Source Pub. :
https://doi.org/10.1039/D3DD00046J
Num. Configurations : 5,254
Num. Atoms : 117,186
Num. Elements : 1
Methods : DFT-PBE
Software : VASP
Downloads :
11
JARVIS_2DMatPedia
Description :
The JARVIS-2DMatPedia dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This subset contains con...
Authors :
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
Num. Configurations : 6,351
Num. Atoms : 66,295
Num. Elements : 83
Methods : DFT-optB88-vdW
Software : VASP
Downloads :
11
InP_JPCA2020
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 :
Elements :
In, P
Source Pub. :
https://doi.org/10.1021/acs.jpca.0c02450
Num. Configurations : 1,802
Num. Atoms : 106,761
Num. Elements : 2
Methods : DFT-LDA
Software : VASP
Downloads :
11
HO_LiMoNiTi_NPJCM_2020_water_clusters
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 :
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
Num. Configurations : 1,847
Num. Atoms : 33,246
Num. Elements : 2
Methods : DFT-BLYP+D3
Software : VASP
Downloads :
11
CGM-MLP_natcomm2023_Cu-C_deposition
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 :
Elements :
C, Cu
Source Data :
https://github.com/sjtudizhang/CGM-MLP
Source Pub. :
https://doi.org/10.1038/s41467-023-44525-z
Num. Configurations : 1,177
Num. Atoms : 204,591
Num. Elements : 2
Methods : DFT-PBE+D3
Software : CP2K
Downloads :
11
MoNbTaVW_PRB2021
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 :
Elements :
Mo, Nb, Ta, V, W
Source Pub. :
https://doi.org/10.1103/PhysRevB.104.104101
Num. Configurations : 2,329
Num. Atoms : 127,913
Num. Elements : 5
Methods : DFT-PBE
Software : VASP
Downloads :
11
Ta_PINN_2021
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 :
Elements :
Ta
Source Data :
https://doi.org/10.1016/j.commatsci.2021.111180
Source Pub. :
https://doi.org/10.1016/j.commatsci.2021.111180
Num. Configurations : 3,191
Num. Atoms : 135,706
Num. Elements : 1
Methods : DFT-PBE
Software : VASP
Downloads :
11
23-Single-Element-DNPs_RSCDD_2023-Mg
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 :
Elements :
Mg
Source Data :
https://github.com/saidigroup/23-Single-Element-DNPs
Source Pub. :
https://doi.org/10.1039/D3DD00046J
Num. Configurations : 2,938
Num. Atoms : 57,353
Num. Elements : 1
Methods : DFT-PBE
Software : VASP
Downloads :
11
23-Single-Element-DNPs_RSCDD_2023-Kr
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 :
Elements :
Kr
Source Data :
https://github.com/saidigroup/23-Single-Element-DNPs
Source Pub. :
https://doi.org/10.1039/D3DD00046J
Num. Configurations : 2,875
Num. Atoms : 95,033
Num. Elements : 1
Methods : DFT-PBE
Software : VASP
Downloads :
11
TiZrHfTa_APS2021
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 :
Elements :
Hf, Ta, Ti, Zr
Source Pub. :
https://doi.org/10.1103/PhysRevMaterials.5.073801
Num. Configurations : 3,622
Num. Atoms : 223,930
Num. Elements : 4
Methods : DFT-PBE
Software : VASP
Downloads :
11
QM7b_AlphaML
Description :
Energy, computed with LR-CCSD, hybrid DFT (B3LYP & SCAN0) for 7211 molecules in QM7b and 52 molecules in AlphaML showcase database.
Authors :
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
Num. Configurations : 7,255
Num. Atoms : 112,218
Num. Elements : 6
Methods : CCSD, DFT-B3LYP
Software : Psi4
Downloads :
11
23-Single-Element-DNPs_RSCDD_2023-Li
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 :
Elements :
Li
Source Data :
https://github.com/saidigroup/23-Single-Element-DNPs
Source Pub. :
https://doi.org/10.1039/D3DD00046J
Num. Configurations : 2,531
Num. Atoms : 93,579
Num. Elements : 1
Methods : DFT-PBE
Software : VASP
Downloads :
11
cathode_materials_for_rechargeable_Ca_batteries_CM2021
Description :
Data from the publication "Enlisting Potential Cathode Materials for Rechargeable Ca Batteries". The development of rechargeable batteries based on a ...
Authors :
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
Num. Configurations : 10,839
Num. Atoms : 1,034,708
Num. Elements : 11
Methods : DFT-PBE
Software : VASP
Downloads :
11
OMat24_validation_rattled_1000_subsampled
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 :
Elements :
Ac, Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl...
Source Pub. :
https://doi.org/10.48550/arXiv.2410.12771
Num. Configurations : 38,271
Num. Atoms : 549,832
Num. Elements : 87
Methods : DFT-PBE+U
Software : VASP
Downloads :
11
W-14
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 :
Elements :
W
Source Data :
https://qmml.org/datasets.html
Source Pub. :
https://doi.org/10.1103/PhysRevB.90.104108
Num. Configurations : 9,471
Num. Atoms : 158,304
Num. Elements : 1
Methods : DFT-PBE
Software : CASTEP 6.01
Downloads :
11
PWMLFF_feature_comparison_NPJ2023
Description :
Partial dataset for "Accuracy evaluation of different machine learning force field features". The included data is limited to that hosted directly on ...
Authors :
Elements :
C, H, Mg, Ni, O, Si
Source Pub. :
https://www.doi.org/10.1088/1367-2630/acf2bb
Num. Configurations : 17,255
Num. Atoms : 918,240
Num. Elements : 6
Methods : DFT-PBE
Software : PWmat
Downloads :
11
W_LML-retrain_bulk_MD_test
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11.5 KB
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101.2 KB
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26.6 KB
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 :
Elements :
W
Source Data :
https://github.com/marseille-matmol/LML-retrain
Source Pub. :
https://doi.org/10.1016/j.actamat.2023.118734
Num. Configurations : 8
Num. Atoms : 1,996
Num. Elements : 1
Methods : DFT-PBE
Software : VASP
Downloads :
10
BOTnet_ACAC_2022_H_transfer
Description :
NEB path of proton transfer reaction between the two forms of acetylacetone. Acetylacetone dataset generated from a long molecular dynamics simulation...
Authors :
Elements :
C, H, O
Source Data :
https://github.com/davkovacs/BOTNet-datasets
Source Pub. :
https://doi.org/10.48550/arXiv.2205.06643
Num. Configurations : 15
Num. Atoms : 225
Num. Elements : 3
Methods : DFT-PBE+D3
Software : ORCA 5.0
Downloads :
10
mlearn_Ge_test
Download Original Data files
60.0 KB
Download Dataset Parquet files
91.0 KB
Download Dataset XYZ files
38.2 KB
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 :
Elements :
Ge
Source Data :
https://github.com/materialsvirtuallab/mlearn
Source Pub. :
https://doi.org/10.1021/acs.jpca.9b08723
Num. Configurations : 25
Num. Atoms : 1,568
Num. Elements : 1
Methods : DFT-PBE
Software : VASP
Downloads :
10
Si-H-GAP_validation
Download Original Data files
587.4 KB
Download Dataset Parquet files
707.0 KB
Download Dataset XYZ files
333.7 KB
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 :
Elements :
H, Si
Source Data :
https://github.com/dgunruh/Si-H-GAP
Source Pub. :
https://doi.org/10.1103/PhysRevMaterials.6.065603
Num. Configurations : 150
Num. Atoms : 23,000
Num. Elements : 2
Methods : DFT-PBE
Software : Quantum ESPRESSO
Downloads :
10
mlearn_Ni_train
Download Original Data files
868.9 KB
Download Dataset XYZ files
543.1 KB
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 :
Elements :
Ni
Source Pub. :
https://doi.org/10.1021/acs.jpca.9b08723
Num. Configurations : 263
Num. Atoms : 27,420
Num. Elements : 1
Methods : DFT-PBE
Software : VASP
Downloads :
10
JARVIS_TinNet_N
Download Original Data files
11.0 KB
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144.1 KB
Download Dataset XYZ files
14.8 KB
Description :
The JARVIS_TinNet dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contains config...
Authors :
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
Num. Configurations : 329
Num. Atoms : 6,251
Num. Elements : 27
Methods : DFT-rPBE
Software : VASP
Downloads :
10
pure_magnesium_DFT_PRM2020
Download Original Data files
37.3 MB
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284.1 KB
Download Dataset XYZ files
92.2 KB
Description :
This dataset provides DFT (as implemented in VASP) calculations for pure magnesium. Configuration sets include bulk, generalized stacking fault energi...
Authors :
Elements :
Mg
Source Data :
https://doi.org/10.24435/materialscloud:8f-1s
Source Pub. :
https://doi.org/10.1103/PhysRevMaterials.4.103602
Num. Configurations : 405
Num. Atoms : 10,730
Num. Elements : 1
Methods : DFT-PBE
Software : VASP
Downloads :
10
BOTnet_ACAC_2022_train_600K_MD
Download Original Data files
222.5 KB
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567.3 KB
Download Dataset XYZ files
231.6 KB
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 :
Elements :
C, H, O
Source Data :
https://github.com/davkovacs/BOTNet-datasets
Source Pub. :
https://doi.org/10.48550/arXiv.2205.06643
Num. Configurations : 500
Num. Atoms : 7,500
Num. Elements : 3
Methods : DFT-PBE+D3
Software : ORCA 5.0
Downloads :
10
BOTnet_ACAC_2022_test_600K_MD
Download Original Data files
287.9 KB
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732.6 KB
Download Dataset XYZ files
300.2 KB
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 :
Elements :
C, H, O
Source Data :
https://github.com/davkovacs/BOTNet-datasets
Source Pub. :
https://doi.org/10.48550/arXiv.2205.06643
Num. Configurations : 650
Num. Atoms : 9,750
Num. Elements : 3
Methods : DFT-PBE+D3
Software : ORCA 5.0
Downloads :
10
water_ice_NEP_2023
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 :
Elements :
H, O
Source Data :
https://github.com/ZKC19940412/water_ice_nep
Source Pub. :
https://doi.org/10.26434/chemrxiv-2023-sr496
Num. Configurations : 814
Num. Atoms : 216,144
Num. Elements : 2
Methods : DFT-revPBE0+D3
Software : CP2K
Downloads :
10
JARVIS_AGRA_OH
Download Original Data files
243.0 KB
Download Dataset Parquet files
704.4 KB
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 :
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
Num. Configurations : 877
Num. Atoms : 15,786
Num. Elements : 7
Methods : DFT-rPBE
Software : GPAW
Downloads :
10
HfO2_NPJ_2020
Download Original Data files
13.4 MB
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27.1 MB
Download Dataset XYZ files
15.5 MB
Description :
6000 configurations of liquid and amorphous HfO2 generated for use with an active learning ML model.
Authors :
Elements :
Hf, O
Source Data :
https://github.com/argonne-lcf/active-learning-md
Source Pub. :
https://doi.org/10.1038/s41524-020-00367-7
Num. Configurations : 5,999
Num. Atoms : 575,904
Num. Elements : 2
Methods : DFT-PBE
Software : VASP 5.4.4
Downloads :
10
CGM-MLP_natcomm2023_screening_deposited-carbon@Cu_train
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 :
Elements :
C, Cu
Source Data :
https://github.com/sjtudizhang/CGM-MLP
Source Pub. :
https://doi.org/10.1038/s41467-023-44525-z
Num. Configurations : 1,091
Num. Atoms : 362,898
Num. Elements : 2
Methods : DFT-PBE+D3
Software : CP2K
Downloads :
10
23-Single-Element-DNPs_RSCDD_2023-Zr
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 :
Elements :
Zr
Source Data :
https://github.com/saidigroup/23-Single-Element-DNPs
Source Pub. :
https://doi.org/10.1039/D3DD00046J
Num. Configurations : 4,637
Num. Atoms : 80,393
Num. Elements : 1
Methods : DFT-PBE
Software : VASP
Downloads :
10
AgPd_NPJ_2021
Download Original Data files
200.2 KB
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627.0 KB
Download Dataset XYZ files
185.3 KB
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 :
Elements :
Ag, Pd
Source Data :
https://github.com/msg-byu/agpd
Source Pub. :
https://doi.org/10.1038/s41524-020-00477-2
Num. Configurations : 993
Num. Atoms : 7,260
Num. Elements : 2
Methods : DFT-PBE
Software : VASP
Downloads :
10
23-Single-Element-DNPs_RSCDD_2023-Au
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 :
Elements :
Au
Source Data :
https://github.com/saidigroup/23-Single-Element-DNPs
Source Pub. :
https://doi.org/10.1039/D3DD00046J
Num. Configurations : 3,585
Num. Atoms : 89,006
Num. Elements : 1
Methods : DFT-PBE
Software : VASP
Downloads :
10
CA-9_BR_training
Download Original Data files
46.8 MB
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55.6 MB
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33.3 MB
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 :
Elements :
C
Source Data :
https://doi.org/10.24435/materialscloud:6h-yj
Source Pub. :
https://doi.org/10.1016/j.cartre.2021.100027
Num. Configurations : 20,013
Num. Atoms : 1,072,779
Num. Elements : 1
Methods : DFT-PBE
Software : VASP
Downloads :
10
JARVIS_QMOF
Description :
The JARVIS_QMOF dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contains configur...
Authors :
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
Num. Configurations : 20,425
Num. Atoms : 2,321,633
Num. Elements : 79
Methods : DFT-PBE+D3(BJ)
Software : VASP 5.4.4
Downloads :
10
OMat24_validation_rattled_300
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 :
Elements :
Ac, Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl...
Source Pub. :
https://doi.org/10.48550/arXiv.2410.12771
Num. Configurations : 62,451
Num. Atoms : 883,431
Num. Elements : 84
Methods : DFT-PBE+U
Software : VASP
Downloads :
10
Zeo-1_SD_2022
Description :
130,000 configurations of zeolite from the Database of Zeolite Structures. Calculations performed using Amsterdam Modeling Suite software.
Authors :
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
Num. Configurations : 12,929
Num. Atoms : 1,841,496
Num. Elements : 15
Methods : DFT-revPBE+D3(BJ)
Software : BAND
Downloads :
10
Ta_Linear_JCP2014
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2.9 MB
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253.7 KB
Download Dataset XYZ files
90.6 KB
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 :
Elements :
Ta
Source Pub. :
https://doi.org/10.1016/j.jcp.2014.12.018
Num. Configurations : 363
Num. Atoms : 4,224
Num. Elements : 1
Methods : DFT-PBE
Software : VASP
Downloads :
9
sGDML_Aspirin_ccsd_NC2018_test
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402.2 KB
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740.2 KB
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303.7 KB
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 :
Elements :
C, H, O
Source Data :
http://sgdml.org/
Source Pub. :
https://doi.org/10.1038/s41467-018-06169-2
Num. Configurations : 500
Num. Atoms : 10,500
Num. Elements : 3
Methods : CCSD
Software : Psi4
Downloads :
9
JARVIS_AGRA_O
Download Original Data files
253.0 KB
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629.8 KB
Download Dataset XYZ files
158.3 KB
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 :
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
Num. Configurations : 1,000
Num. Atoms : 17,000
Num. Elements : 6
Methods : DFT-rPBE
Software : GPAW
Downloads :
9
COLL_test
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 :
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
Num. Configurations : 9,480
Num. Atoms : 97,886
Num. Elements : 3
Methods : DFT-revPBE+D3
Software : ORCA
Downloads :
9
23-Single-Element-DNPs_RSCDD_2023-Pt
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 :
Elements :
Pt
Source Data :
https://github.com/saidigroup/23-Single-Element-DNPs
Source Pub. :
https://doi.org/10.1039/D3DD00046J
Num. Configurations : 2,605
Num. Atoms : 62,053
Num. Elements : 1
Methods : DFT-PBE
Software : VASP
Downloads :
9
stable_and_metastable_phases_in_sputtered_CuInS2
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 :
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
Num. Configurations : 3,103
Num. Atoms : 117,852
Num. Elements : 4
Methods : DFT-PBE
Software : VASP
Downloads :
9
JARVIS_OMDB
Description :
The JARVIS_OMDB dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contains configur...
Authors :
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
Num. Configurations : 12,497
Num. Atoms : 1,061,362
Num. Elements : 65
Methods : DFT-PBE
Software : VASP
Downloads :
9
BOTnet_ACAC_2022_Dihedral_scan
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 :
Elements :
C, H, O
Source Data :
https://github.com/davkovacs/BOTNet-datasets
Source Pub. :
https://doi.org/10.48550/arXiv.2205.06643
Num. Configurations : 45
Num. Atoms : 675
Num. Elements : 3
Methods : DFT-PBE+D3
Software : ORCA 5.0
Downloads :
8
sGDML_Benzene_ccsdt_NC2018_test
Download Original Data files
251.1 KB
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485.2 KB
Download Dataset XYZ files
176.2 KB
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 :
Elements :
C, H
Source Data :
http://sgdml.org/
Source Pub. :
https://doi.org/10.1038/s41467-018-06169-2
Num. Configurations : 500
Num. Atoms : 6,000
Num. Elements : 2
Methods : CCSD(T)
Software : Psi4
Downloads :
8
NDSC_TUT_2022
Download Original Data files
50.9 KB
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192.9 KB
Download Dataset XYZ files
63.5 KB
Description :
500 configurations of Mg2 for MD prediction using a model fitted on Al, W, Mg and Si.
Authors :
Elements :
Mg
Source Data :
https://github.com/ConnorSA/ndsc_tut
Source Pub. :
https://doi.org/10.48550/arXiv.2207.11828
Num. Configurations : 500
Num. Atoms : 1,000
Num. Elements : 1
Methods : IP-GAP
Software : CASTEP
Downloads :
8
sGDML_Toluene_ccsdt_NC2018_test
Download Original Data files
324.3 KB
Download Dataset Parquet files
572.3 KB
Download Dataset XYZ files
223.2 KB
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 :
Elements :
C, H
Source Data :
http://sgdml.org/
Source Pub. :
https://doi.org/10.1038/s41467-018-06169-2
Num. Configurations : 501
Num. Atoms : 7,515
Num. Elements : 2
Methods : CCSD(T)
Software : Psi4
Downloads :
8
BOTnet_ACAC_2022_test_300K_MD
Download Original Data files
284.8 KB
Download Dataset Parquet files
731.3 KB
Download Dataset XYZ files
296.7 KB
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 :
Elements :
C, H, O
Source Data :
https://github.com/davkovacs/BOTNet-datasets
Source Pub. :
https://doi.org/10.48550/arXiv.2205.06643
Num. Configurations : 650
Num. Atoms : 9,750
Num. Elements : 3
Methods : DFT-PBE+D3
Software : ORCA 5.0
Downloads :
8
JARVIS_TinNet_OH
Download Original Data files
67.2 KB
Download Dataset Parquet files
348.3 KB
Download Dataset XYZ files
58.3 KB
Description :
The JARVIS_TinNet dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contains config...
Authors :
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
Num. Configurations : 748
Num. Atoms : 13,464
Num. Elements : 37
Methods : DFT-PBE
Software : Quantum ESPRESSO
Downloads :
8
OMat24_validation_rattled_500
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 :
Elements :
Ac, Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl...
Source Pub. :
https://doi.org/10.48550/arXiv.2410.12771
Num. Configurations : 68,830
Num. Atoms : 985,338
Num. Elements : 85
Methods : DFT-PBE+U
Software : VASP
Downloads :
8
AlNiCu_AIP_2020
Download Original Data files
197.1 KB
Download Dataset Parquet files
320.4 KB
Download Dataset XYZ files
70.1 KB
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 :
Elements :
Al, Cu, Ni
Source Pub. :
https://doi.org/10.1063/5.0016005
Num. Configurations : 1,016
Num. Atoms : 4,646
Num. Elements : 3
Methods : DFT-undefined
Software : GPAW, VASP, exciting, FHI-aims
Downloads :
8
CA-9_validation
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 :
Elements :
C
Source Data :
https://doi.org/10.24435/materialscloud:6h-yj
Source Pub. :
https://doi.org/10.1016/j.cartre.2021.100027
Num. Configurations : 8,000
Num. Atoms : 436,601
Num. Elements : 1
Methods : DFT-PBE
Software : VASP
Downloads :
8
In2Se3_2D_DPGEN
Description :
Approximately 11,500 configurations of In2Se3, including monolayer (20-atom slab) and bulk (30-atom supercell) models.
Authors :
Elements :
In, Se
Source Pub. :
https://doi.org/10.1103/PhysRevB.104.174107
Num. Configurations : 11,516
Num. Atoms : 248,370
Num. Elements : 2
Methods : DFT-PBE
Software : VASP
Downloads :
8
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
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 :
Elements :
Li, Si
Source Data :
https://doi.org/10.24435/materialscloud:dx-ct
Source Pub. :
http://doi.org/10.1063/5.0063880
Num. Configurations : 44,651
Num. Atoms : 5,741,119
Num. Elements : 2
Methods : DFT-PBE
Software : VASP
Downloads :
8
TSFF_PLOS_2022
Download Original Data files
294.4 KB
Download Dataset Parquet files
14.8 KB
Download Dataset XYZ files
3.1 KB
Description :
One configuration of an enzyme: training data for a quantum-guided molecular mechanics model.
Authors :
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
Num. Configurations : 1
Num. Atoms : 117
Num. Elements : 5
Methods : DFT-RM06
Software : Gaussian 09
Downloads :
7
OC22-S2EF-Train
Download Original Data files
9.4 GB
Download Dataset Parquet files
34.3 GB
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 :
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
Num. Configurations : 8,356,688
Num. Atoms : 668,033,119
Num. Elements : 57
Methods : DFT-PBE+U
Software : VASP
Downloads :
7
NNP-Ga2O3
Download Original Data files
117.9 MB
Download Dataset Parquet files
69.3 MB
Description :
9,200 configurations of beta-Ga2O3, including two configuration sets. One contains DFT data for 8400 configurations simulated between temperatures of ...
Authors :
Elements :
Ga, O
Source Data :
https://github.com/RuiyangLi6/NNP_Ga2O3
Source Pub. :
https://doi.org/10.1063/5.0025051
Num. Configurations : 9,200
Num. Atoms : 2,944,000
Num. Elements : 2
Methods : DFT-QUICKSTEP
Software : CP2K
Downloads :
7
OMat24_validation_rattled_300_subsampled
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 :
Elements :
Ac, Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl...
Source Pub. :
https://doi.org/10.48550/arXiv.2410.12771
Num. Configurations : 34,244
Num. Atoms : 490,880
Num. Elements : 85
Methods : DFT-PBE+U
Software : VASP
Downloads :
7
Paramagnetic_lanthanide_compounds
Download Original Data files
4.4 GB
Download Dataset Parquet files
736.3 MB
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 :
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
Num. Configurations : 41,746
Num. Atoms : 28,418,566
Num. Elements : 6
Methods : DFT-PBE+D3
Software : VASP 6.2.0
Downloads :
7
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
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 :
Elements :
N, Si
Source Data :
https://github.com/SAITPublic/MLFF-Framework
Source Pub. :
https://openreview.net/forum?id=hr9Bd1A9Un
Num. Configurations : 88,111
Num. Atoms : 5,201,559
Num. Elements : 2
Methods : DFT-PBE
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 :
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
Num. Configurations : 101,666,280
Num. Atoms : 5,237,539,207
Num. Elements : 83
Methods : DFT-ωB97M-V
Software : ORCA
Downloads :
6
Alex_MP-20_train
Download Original Data files
191.5 MB
Download Dataset Parquet files
331.7 MB
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 :
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
Num. Configurations : 540,162
Num. Atoms : 5,184,565
Num. Elements : 76
Methods : DFT-PBE
Software : VASP
Downloads :
5
JARVIS_Materials_Project_84K
Download Original Data files
452.6 MB
Download Dataset Parquet files
757.1 MB
Download Dataset XYZ files
34.2 MB
Description :
The JARVIS_Materials_Project_84K dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This subs...
Authors :
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
Num. Configurations : 83,416
Num. Atoms : 2,339,728
Num. Elements : 89
Methods : DFT-undefined
Software : VASP
Downloads :
5
HPt_NC_2022
Download Original Data files
102.4 MB
Download Dataset Parquet files
127.6 MB
Description :
A training dataset of 90,000 configurations with interaction properties between H2 and Pt(111) surfaces.
Authors :
Elements :
H, Pt
Source Data :
https://doi.org/10.24435/materialscloud:r0-84
Source Pub. :
https://doi.org/10.1038/s41467-022-32294-0
Num. Configurations : 90,731
Num. Atoms : 5,705,442
Num. Elements : 2
Methods : DFT-PBE
Software : VASP
Downloads :
5
JARVIS_Materials_Project_2020
Description :
The JARVIS_Materials_Project_2020 dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This sub...
Authors :
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
Num. Configurations : 126,335
Num. Atoms : 3,725,727
Num. Elements : 89
Methods : DFT-undefined
Software : VASP
Downloads :
5
OMat24_train_aimd_from_PBE_3000_npt
Download Original Data files
24.8 GB
Download Dataset Parquet files
20.5 GB
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 :
Elements :
Ac, Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce...
Source Pub. :
https://doi.org/10.48550/arXiv.2410.12771
Num. Configurations : 6,076,290
Num. Atoms : 411,540,573
Num. Elements : 89
Methods : DFT-PBE+U
Software : VASP
Downloads :
4
Alexandria_geometry_optimization_paths_PBE_3D
Download Original Data files
63.9 GB
Download Dataset Parquet files
111.5 GB
Description :
The Alexandria Materials Database contains theoretical crystal structures in 1D, 2D and 3D discovered by machine learning approaches using DFT with PB...
Authors :
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
Num. Configurations : 106,825,218
Num. Atoms : 1,313,552,132
Num. Elements : 89
Methods : DFT-PBE
Software : VASP
Downloads :
4
JARVIS_MEGNet
Download Original Data files
386.7 MB
Download Dataset Parquet files
387.8 MB
Download Dataset XYZ files
30.9 MB
Description :
The JARVIS-MEGNet dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This subset contains configu...
Authors :
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
Num. Configurations : 69,215
Num. Atoms : 2,070,556
Num. Elements : 89
Methods : DFT-PBE
Software : VASP
Downloads :
3
OC22-IS2RE-Train
Download Original Data files
9.4 GB
Download Dataset Parquet files
32.8 GB
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 :
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
Num. Configurations : 7,861,269
Num. Atoms : 633,950,726
Num. Elements : 57
Methods : DFT-PBE+U
Software : VASP
Downloads :
3
OMat24_train_rattled_1000
Download Original Data files
19.2 GB
Download Dataset Parquet files
11.6 GB
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 :
Elements :
Ac, Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce...
Source Pub. :
https://doi.org/10.48550/arXiv.2410.12771
Num. Configurations : 11,388,475
Num. Atoms : 161,511,768
Num. Elements : 89
Methods : DFT-PBE+U
Software : VASP
Downloads :
3
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
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 :
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
Num. Configurations : 14,955
Num. Atoms : 1,043,206
Num. Elements : 5
Methods : DFT-PBE+D3
Software : VASP 6.3.0
Downloads :
3
ANI-2x-wB97MV-def2TZVPP
Download Original Data files
2.0 GB
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 :
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
Num. Configurations : 9,649,797
Num. Atoms : 146,703,867
Num. Elements : 7
Methods : DFT-ωB97M-V
Software : ORCA 4.2.1
Downloads :
2
JARVIS_ALIGNN_FF
Download Original Data files
57.5 MB
Download Dataset Parquet files
284.2 MB
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 :
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
Num. Configurations : 304,146
Num. Atoms : 3,178,329
Num. Elements : 89
Methods : FF-ALIGN
Software : VASP
Downloads :
1
OrbNet_Denali
Download Original Data files
2.6 GB
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 :
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
Num. Configurations : 2,337,230
Num. Atoms : 104,937,852
Num. Elements : 17
Methods : DFT-ωB97X+D3
Software : ENTOS QCORE 0.8.17
Downloads :
1
solvated_protein_fragments_JCTC_2019
Download Original Data files
1.4 GB
Description :
The solvated protein fragments dataset was generated as a partner benchmark dataset, along with SN2, for measuring the performance of machine learning...
Authors :
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
Num. Configurations : 2,730,942
Num. Atoms : 58,390,211
Num. Elements : 5
Methods : DFT-revPBE+D3(BJ)
Software : ORCA 4.0.1
Downloads :
1
OMat24_train_aimd_from_PBE_3000_nvt
Download Original Data files
32.0 GB
Download Dataset Parquet files
26.6 GB
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 :
Elements :
Ac, Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl...
Source Pub. :
https://doi.org/10.48550/arXiv.2410.12771
Num. Configurations : 7,839,846
Num. Atoms : 530,963,613
Num. Elements : 86
Methods : DFT-PBE+U
Software : VASP
Downloads :
1
ANI-2x-wB97X-631Gd
Download Original Data files
143.9 MB
Download Dataset Parquet files
12.8 GB
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 :
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
Num. Configurations : 9,650,934
Num. Atoms : 146,725,202
Num. Elements : 7
Methods : DFT-ωB97X
Software : Gaussian 09
Downloads :
1
Alexandria_geometry_optimization_paths_PBE_2D
Download Original Data files
5.8 GB
Description :
The Alexandria Materials Database contains theoretical crystal structures in 1D, 2D and 3D discovered by machine learning approaches using DFT with PB...
Authors :
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
Num. Configurations : 11,742,482
Num. Atoms : 118,265,549
Num. Elements : 84
Methods : DFT-PBE
Software : VASP
Downloads :
1
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 :
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
Num. Configurations : 92,897,924
Num. Atoms : 7,522,584,885
Num. 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 :
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
Num. Configurations : 133,934,018
Num. Atoms : 9,810,895,377
Num. Elements : 56
Methods : DFT-rPBE
Software : VASP
Downloads :
1
ANI-1xnr
Download Original Data files
182.0 MB
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 :
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
Num. Configurations : 196,550
Num. Atoms : 27,209,270
Num. Elements : 4
Methods : KS-DFT-BLYP+D3
Software : CP2K
Downloads :
0
ChIMES_C_2.0-Small_2025
Download Original Data files
11.1 MB
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 :
Elements :
C
Source Pub. :
https://doi.org/10.1038/s41524-024-01497-y
Num. Configurations : 601
Num. Atoms : 117,976
Num. Elements : 1
Methods : DFT-PBE
Software : ChIMES
Downloads :
0
Hessian_QM9
Download Original Data files
6.3 GB
Download Dataset Parquet files
152.2 MB
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 :
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
Num. Configurations : 166,580
Num. Atoms : 3,063,848
Num. Elements : 5
Methods : DFT-ωB97X
Software : NWChem
Downloads :
0
ANI-2x-wB97X-def2TZVPP
Download Original Data files
5.2 GB
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 :
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
Num. Configurations : 8,481,522
Num. Atoms : 127,828,812
Num. Elements : 7
Methods : DFT-ωB97X
Software : ORCA 4.2.1
Downloads :
0
Massive_Atomic_Diversity_MAD_train
Download Original Data files
68.1 MB
Download Dataset Parquet files
97.6 MB
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 :
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
Num. Configurations : 76,482
Num. Atoms : 2,064,229
Num. Elements : 85
Methods : DFT-PBEsol
Software : VASP
Downloads :
0
Massive_Atomic_Diversity_MAD_test
Download Original Data files
8.5 MB
Download Dataset Parquet files
13.0 MB
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 :
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
Num. Configurations : 9,546
Num. Atoms : 259,376
Num. Elements : 85
Methods : DFT-PBEsol
Software : VASP
Downloads :
0
Massive_Atomic_Diversity_MAD_val
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8.5 MB
Download Dataset Parquet files
12.9 MB
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 :
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
Num. Configurations : 9,566
Num. Atoms : 257,052
Num. Elements : 85
Methods : DFT-PBEsol
Software : VASP
Downloads :
0
Massive_Atomic_Diversity_MAD_bench_mptrj
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1.9 MB
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 :
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
Num. Configurations : 2,114
Num. Atoms : 58,755
Num. Elements : 85
Methods : DFT-PBEsol
Software : VASP
Downloads :
0
Massive_Atomic_Diversity_MAD_bench_mad
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1.6 MB
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 :
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
Num. Configurations : 1,884
Num. Atoms : 44,748
Num. Elements : 81
Methods : DFT-PBEsol
Software : VASP
Downloads :
0
Finding_new_crystal_compounds_using_chemical_similarity
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138.0 MB
Download Dataset Parquet files
142.2 MB
Description :
This is the dataset from npj Comp. Mater 7, 12 (2021), 'Predicting stable crystalline compounds using chemical similarity'. Stable crystal structure c...
Authors :
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
Num. Configurations : 219,310
Num. Atoms : 1,711,271
Num. Elements : 85
Methods : DFT-PBE
Software : VASP
Downloads :
0
OC20_S2EF_val_ood_ads
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1.8 GB
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 :
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
Num. Configurations : 999,838
Num. Atoms : 72,858,155
Num. Elements : 56
Methods : DFT-rPBE
Software : VASP
Downloads :
0
OC20_S2EF_val_ood_both
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2.0 GB
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 :
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
Num. Configurations : 999,944
Num. Atoms : 84,604,635
Num. Elements : 55
Methods : DFT-rPBE
Software : VASP
Downloads :
0
ZIF-4_Amorphous_Zeolitic_Imidazolate_Frameworks_2023
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8.8 GB
Download Dataset Parquet files
15.4 GB
Description :
This dataset contains four trajectories of amorphous zeolitic imidazolate frameworks (ZIF-4), liquids calculated at four different volumes and at tem...
Authors :
Elements :
C, H, N, Zn
Source Data :
https://doi.org/10.5281/zenodo.10015594
Source Pub. :
https://doi.org/10.26434/chemrxiv-2023-8003d
Num. Configurations : 1,189,732
Num. Atoms : 323,607,104
Num. Elements : 4
Methods : DFT-PBE+D3
Software : CP2K
Downloads :
0
OMol25_validation
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21.3 GB
Download Dataset Parquet files
13.4 GB
Description :
The validation set from OMol25. From the dataset creator: OMol25 represents the largest high quality molecular DFT dataset spanning biomolecules, meta...
Authors :
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
Num. Configurations : 2,762,021
Num. Atoms : 283,298,012
Num. Elements : 83
Methods : DFT-ωB97M-V
Software : ORCA
Downloads :
0
OMat24_train_rattled_300_subsampled
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5.9 GB
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 :
Elements :
Ac, Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl...
Source Pub. :
https://doi.org/10.48550/arXiv.2410.12771
Num. Configurations : 3,463,993
Num. Atoms : 49,674,369
Num. Elements : 88
Methods : DFT-PBE+U
Software : VASP
Downloads :
0
OMat24_train_rattled_1000_subsampled
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6.6 GB
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 :
Elements :
Ac, Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce...
Source Pub. :
https://doi.org/10.48550/arXiv.2410.12771
Num. Configurations : 3,879,731
Num. Atoms : 55,648,760
Num. Elements : 89
Methods : DFT-PBE+U
Software : VASP
Downloads :
0
OMat24_train_rattled_500_subsampled
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6.7 GB
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 :
Elements :
Ac, Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce...
Source Pub. :
https://doi.org/10.48550/arXiv.2410.12771
Num. Configurations : 3,975,399
Num. Atoms : 56,846,329
Num. Elements : 89
Methods : DFT-PBE+U
Software : VASP
Downloads :
0
OMat24_train_rattled_300
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10.6 GB
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 :
Elements :
Ac, Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce...
Source Pub. :
https://doi.org/10.48550/arXiv.2410.12771
Num. Configurations : 6,319,089
Num. Atoms : 89,791,992
Num. Elements : 88
Methods : DFT-PBE+U
Software : VASP
Downloads :
0
Materials_Project
Download Original Data files
5.4 GB
Download Dataset Parquet files
10.6 GB
Description :
Configurations from the Materials Project database: an online resource with the goal of computing properties of all inorganic materials.
Authors :
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
Num. Configurations : 6,125,462
Num. Atoms : 194,446,050
Num. Elements : 89
Methods : DFT-R2SCAN, DFT-PBEsol, DFT-SCAN, DFT-GGA+U, DFT-GGA
Software : VASP
Downloads :
0
OMat24_train_rattled_500
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11.7 GB
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 :
Elements :
Ac, Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce...
Source Pub. :
https://doi.org/10.48550/arXiv.2410.12771
Num. Configurations : 6,922,153
Num. Atoms : 98,860,300
Num. Elements : 88
Methods : DFT-PBE+U
Software : VASP
Downloads :
0
OMat24_train_rattled_relax
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10.6 GB
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 :
Elements :
Ac, Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce...
Source Pub. :
https://doi.org/10.48550/arXiv.2410.12771
Num. Configurations : 9,433,298
Num. Atoms : 78,952,123
Num. Elements : 87
Methods : DFT-PBE+U
Software : VASP
Downloads :
0
ANI-2x-B973c-def2mTZVP
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4.9 GB
Download Dataset Parquet files
10.5 GB
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 :
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
Num. Configurations : 9,642,825
Num. Atoms : 146,644,476
Num. Elements : 7
Methods : DFT-B973c
Software : ORCA 4.2.1
Downloads :
0
ANI-2x-wB97MD3BJ-def2TZVPP
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4.3 GB
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 :
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
Num. Configurations : 9,649,788
Num. Atoms : 146,703,426
Num. Elements : 7
Methods : DFT-ωB97M+D3(BJ)
Software : ORCA 4.2.1
Downloads :
0
sAlex_train
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7.5 GB
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 :
Elements :
Ac, Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce...
Source Pub. :
https://doi.org/10.48550/arXiv.2410.12771
Num. Configurations : 10,345,613
Num. Atoms : 106,888,622
Num. Elements : 89
Methods : DFT-PBE+U
Software : VASP
Downloads :
0
OC20_S2EF_train_20M
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36.0 GB
Download Dataset Parquet files
69.6 GB
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 :
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
Num. Configurations : 20,000,000
Num. Atoms : 1,465,265,878
Num. Elements : 56
Methods : DFT-rPBE
Software : VASP
Downloads :
0
OMat24_train_aimd_from_PBE_1000_nvt
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22.2 GB
Download Dataset Parquet files
19.1 GB
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 :
Elements :
Ac, Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl...
Source Pub. :
https://doi.org/10.48550/arXiv.2410.12771
Num. Configurations : 20,256,650
Num. Atoms : 169,879,539
Num. Elements : 86
Methods : DFT-PBE+U
Software : VASP
Downloads :
0
OMat24_train_aimd_from_PBE_1000_npt
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23.4 GB
Download Dataset Parquet files
20.4 GB
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 :
Elements :
Ac, Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce...
Source Pub. :
https://doi.org/10.48550/arXiv.2410.12771
Num. Configurations : 21,269,486
Num. Atoms : 179,930,890
Num. Elements : 89
Methods : DFT-PBE+U
Software : VASP
Downloads :
0
ANI-1
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4.8 GB
Download Dataset Parquet files
16.4 GB
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 :
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
Num. Configurations : 24,389,594
Num. Atoms : 392,138,641
Num. Elements : 4
Methods : DFT-ωB97X
Software : Gaussian 09
Downloads :
0
OMat24_validation_aimd-from-PBE-3000-npt
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287.0 MB
Download Dataset Parquet files
201.7 MB
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 :
Elements :
Ac, Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl...
Source Pub. :
https://doi.org/10.48550/arXiv.2410.12771
Num. Configurations : 59,516
Num. Atoms : 4,036,396
Num. Elements : 85
Methods : DFT-PBE+U
Software : VASP
Downloads :
0
OMol25_train_neutral
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107.7 GB
Download Dataset Parquet files
55.2 GB
Description :
The Train neutral set from OMol25. From the dataset creator: OMol25 represents the largest high quality molecular DFT dataset spanning biomolecules, m...
Authors :
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
Num. Configurations : 34,335,828
Num. Atoms : 929,562,799
Num. Elements : 17
Methods : DFT-ωB97M-V
Software : ORCA
Downloads :
0