The rattled-500 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 :

10.60732/906de541 https://commons.datacite.org/doi.org/10.60732/906de541 https://doi.datacite.org/dois/10.60732%2F906de541 https://doi.org/10.60732/906de541 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 500." ColabFit, 2025. https://doi.org/10.60732/906de541.
For other citation formats, see the DataCite Fabrica page for this dataset.

Num. Configurations :

68,830

Num. Atoms :

985,338

Downloads :

Calculated Property Types :

atomic_forces cauchy_stress energy

Elements :

Ac (2.43%) Ag (2.05%) Al (1.95%) As (1.49%) Au (1.85%) B (0.62%) Ba (2.72%) Be (1.51%) Bi (0.99%) Br (1.89%) C (0.67%) Ca (2.79%) Cd (2.28%) Ce (1.18%) Cl (1.76%) Co (1.74%) Cr (1.27%) Cs (1.55%) Cu (2.12%) Dy (1.75%) Er (1.54%) Eu (0.15%) F (1.5%) Fe (1.43%) Ga (1.59%) Gd (0.13%) Ge (1.13%) H (1.36%) Hf (1.39%) Hg (2.12%) Ho (1.3%) I (1.27%) In (2.22%) Ir (1.47%) K (3.11%) Kr (0.0%) La (3.43%) Li (0.28%) Lu (0.11%) Mg (0.87%) Mn (0.3%) Mo (0.75%) N (1.35%) Na (0.34%) Nb (0.28%) Nd (0.51%) Ni (1.37%) Np (0.09%) O (3.73%) Os (1.02%) P (1.38%) Pa (0.2%) Pb (1.41%) Pd (1.66%) Pm (0.55%) Pr (0.54%) Pt (1.64%) Pu (0.21%) Rb (0.24%) Re (0.71%) Rh (1.54%) Ru (1.18%) S (1.82%) Sb (1.33%) Sc (0.77%) Se (2.16%) Si (1.06%) Sm (0.47%) Sn (1.0%) Sr (0.29%) Ta (0.31%) Tb (0.33%) Tc (0.81%) Te (1.87%) Th (0.31%) Ti (0.26%) Tl (1.15%) Tm (0.62%) U (0.11%) V (0.26%) W (0.82%) Y (0.7%) Yb (0.0%) Zn (1.1%) Zr (0.45%)

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

Configuration Sets by Name :

Configuration Sets by ID :

Name: OMat24_validation_rattled_500 Extended ID: OMat24_validation_rattled_500__Barroso-Luque-Shuaibi-Fu-Wood-Dzamba-Gao-Rizvi-Zitnick-Ulissi__DS_zduxfk2oohzc_0 Description: The rattled-500 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: 10.60732/906de541 Calculated Property Types: atomic_forces cauchy_stress energy Elements: Ac (2.43%) Ag (2.05%) Al (1.95%) As (1.49%) Au (1.85%) B (0.62%) Ba (2.72%) Be (1.51%) Bi (0.99%) Br (1.89%) C (0.67%) Ca (2.79%) Cd (2.28%) Ce (1.18%) Cl (1.76%) Co (1.74%) Cr (1.27%) Cs (1.55%) Cu (2.12%) Dy (1.75%) Er (1.54%) Eu (0.15%) F (1.5%) Fe (1.43%) Ga (1.59%) Gd (0.13%) Ge (1.13%) H (1.36%) Hf (1.39%) Hg (2.12%) Ho (1.3%) I (1.27%) In (2.22%) Ir (1.47%) K (3.11%) Kr (0.0%) La (3.43%) Li (0.28%) Lu (0.11%) Mg (0.87%) Mn (0.3%) Mo (0.75%) N (1.35%) Na (0.34%) Nb (0.28%) Nd (0.51%) Ni (1.37%) Np (0.09%) O (3.73%) Os (1.02%) P (1.38%) Pa (0.2%) Pb (1.41%) Pd (1.66%) Pm (0.55%) Pr (0.54%) Pt (1.64%) Pu (0.21%) Rb (0.24%) Re (0.71%) Rh (1.54%) Ru (1.18%) S (1.82%) Sb (1.33%) Sc (0.77%) Se (2.16%) Si (1.06%) Sm (0.47%) Sn (1.0%) Sr (0.29%) Ta (0.31%) Tb (0.33%) Tc (0.81%) Te (1.87%) Th (0.31%) Ti (0.26%) Tl (1.15%) Tm (0.62%) U (0.11%) V (0.26%) W (0.82%) Y (0.7%) Yb (0.0%) Zn (1.1%) Zr (0.45%) Methods: DFT-PBE+U Software: VASP Number of Configurations: 68,830 Number of Atoms: 985,338 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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