Name: OMat24 validation rattled 1000 subsampled
License: CC-BY-4.0

Dataset

OMat24_validation_rattled_1000_subsampled

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Species content of dataset

Name :

OMat24_validation_rattled_1000_subsampled

Authors :

Luis Barroso-Luque, Muhammed Shuaibi, Xiang Fu, Brandon M. Wood, Misko Dzamba, Meng Gao, Ammar Rizvi, C. Lawrence Zitnick, Zachary W. Ulissi

Description :

The rattled-1000-subsampled validation split of OMat24 (Open Materials 2024). OMat24 is a large-scale open dataset of density functional theory (DFT) calculations. The dataset is available in subdatasets and subsampled sub-datasets based on the structure generation strategy used. There are two main splits in OMat24: train and validation, each divided into the aforementioned subsampling and sub-datasets.

DOI :

https://doi.org/10.60732/8e8871be https://commons.datacite.org/doi.org/10.60732/8e8871be

Cite As :

Barroso-Luque, L., Shuaibi, M., Fu, X., Wood, B. M., Dzamba, M., Gao, M., Rizvi, A., Zitnick, C. L., and Ulissi, Z. W. "OMat24 validation rattled 1000 subsampled." ColabFit, 2025. https://doi.org/10.60732/8e8871be.

ColabFit ID :

DS_c4s38mdirjf7_0

Extended ID :

OMat24_validation_rattled_1000_subsampled__Barroso-Luque-Shuaibi-Fu-Wood-Dzamba-Gao-Rizvi-Zitnick-Ulissi__DS_c4s38mdirjf7_0

Date Added :

2025-02-25

License :

CC-BY-4.0

Downloads :

Num. Configurations :

38,271

Num. Atoms :

549,832

Calculated Property Types :

atomic_forces cauchy_stress energy

Elements :

Ac (0.92%) Ag (1.73%) Al (1.5%) As (1.22%) Au (1.8%) B (0.56%) Ba (1.21%) Be (0.91%) Bi (0.9%) Br (1.75%) C (0.69%) Ca (1.39%) Cd (1.77%) Ce (0.5%) Cl (1.69%) Co (1.3%) Cr (0.87%) Cs (0.62%) Cu (1.54%) Dy (1.11%) Er (1.07%) Eu (0.09%) F (1.3%) Fe (1.06%) Ga (1.41%) Gd (0.08%) Ge (1.08%) H (1.26%) He (0.0%) Hf (0.71%) Hg (1.95%) Ho (1.12%) I (1.16%) In (1.87%) Ir (1.35%) K (1.15%) Kr (0.0%) La (1.87%) Li (1.78%) Lu (0.18%) Mg (1.75%) Mn (1.07%) Mo (0.98%) N (1.3%) Na (1.01%) Nb (0.54%) Nd (1.25%) Ni (1.63%) Np (0.19%) O (3.33%) Os (0.99%) P (1.28%) Pa (0.41%) Pb (1.46%) Pd (1.68%) Pm (1.36%) Pr (1.17%) Pt (1.59%) Pu (0.48%) Rb (0.82%) Re (0.98%) Rh (1.49%) Ru (1.27%) S (1.64%) Sb (1.41%) Sc (1.47%) Se (2.07%) Si (1.38%) Sm (1.18%) Sn (1.16%) Sr (1.16%) Ta (1.0%) Tb (1.16%) Tc (1.05%) Te (1.88%) Th (0.65%) Ti (0.8%) Tl (1.83%) Tm (1.06%) U (0.24%) V (0.64%) W (0.96%) Xe (0.0%) Y (1.73%) Yb (0.01%) Zn (1.8%) Zr (1.23%)

Methods :

DFT-PBE+U

Software :

VASP

Publication Link :

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

Data Source Link :

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

Other Links :

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

Spec File :

colabfitspec.json

Configuration Sets by Name :

Configuration Sets by ID :

Name: OMat24_validation_rattled_1000_subsampled Extended ID: OMat24_validation_rattled_1000_subsampled__Barroso-Luque-Shuaibi-Fu-Wood-Dzamba-Gao-Rizvi-Zitnick-Ulissi__DS_c4s38mdirjf7_0 Description: The rattled-1000-subsampled validation split of OMat24 (Open Materials 2024). OMat24 is a large-scale open dataset of density functional theory (DFT) calculations. The dataset is available in subdatasets and subsampled sub-datasets based on the structure generation strategy used. There are two main splits in OMat24: train and validation, each divided into the aforementioned subsampling and sub-datasets. Authors: Luis Barroso-Luque Muhammed Shuaibi Xiang Fu Brandon M. Wood Misko Dzamba Meng Gao Ammar Rizvi C. Lawrence Zitnick Zachary W. Ulissi DOI: 10.60732/8e8871be Calculated Property Types: atomic_forces cauchy_stress energy Elements: Ac (0.92%) Ag (1.73%) Al (1.5%) As (1.22%) Au (1.8%) B (0.56%) Ba (1.21%) Be (0.91%) Bi (0.9%) Br (1.75%) C (0.69%) Ca (1.39%) Cd (1.77%) Ce (0.5%) Cl (1.69%) Co (1.3%) Cr (0.87%) Cs (0.62%) Cu (1.54%) Dy (1.11%) Er (1.07%) Eu (0.09%) F (1.3%) Fe (1.06%) Ga (1.41%) Gd (0.08%) Ge (1.08%) H (1.26%) He (0.0%) Hf (0.71%) Hg (1.95%) Ho (1.12%) I (1.16%) In (1.87%) Ir (1.35%) K (1.15%) Kr (0.0%) La (1.87%) Li (1.78%) Lu (0.18%) Mg (1.75%) Mn (1.07%) Mo (0.98%) N (1.3%) Na (1.01%) Nb (0.54%) Nd (1.25%) Ni (1.63%) Np (0.19%) O (3.33%) Os (0.99%) P (1.28%) Pa (0.41%) Pb (1.46%) Pd (1.68%) Pm (1.36%) Pr (1.17%) Pt (1.59%) Pu (0.48%) Rb (0.82%) Re (0.98%) Rh (1.49%) Ru (1.27%) S (1.64%) Sb (1.41%) Sc (1.47%) Se (2.07%) Si (1.38%) Sm (1.18%) Sn (1.16%) Sr (1.16%) Ta (1.0%) Tb (1.16%) Tc (1.05%) Te (1.88%) Th (0.65%) Ti (0.8%) Tl (1.83%) Tm (1.06%) U (0.24%) V (0.64%) W (0.96%) Xe (0.0%) Y (1.73%) Yb (0.01%) Zn (1.8%) Zr (1.23%) Methods: DFT-PBE+U Software: VASP Number of Configurations: 38,271 Number of Atoms: 549,832 Publication Link: https://doi.org/10.48550/arXiv.2410.12771 Data Source Link: https://fair-chem.github.io/inorganic_materials/datasets/omat24.html Other Links: https://doi.org/10.1002/adma.202210788 https://huggingface.co/datasets/fairchem/OMAT24

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