The rattled-300-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/de580670 https://commons.datacite.org/doi.org/10.60732/de580670 https://doi.datacite.org/dois/10.60732%2Fde580670 https://doi.org/10.60732/de580670 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 300 subsampled." ColabFit, 2025. https://doi.org/10.60732/de580670.
For other citation formats, see the DataCite Fabrica page for this dataset.

Num. Configurations :

34,244

Num. Atoms :

490,880

Downloads :

Calculated Property Types :

atomic_forces cauchy_stress energy

Elements :

Ac (0.15%) Ag (1.38%) Al (1.12%) As (1.19%) Au (1.64%) B (0.6%) Ba (0.35%) Be (1.01%) Bi (0.85%) Br (1.72%) C (0.82%) Ca (1.34%) Cd (1.7%) Ce (0.53%) Cl (1.78%) Co (1.33%) Cr (0.87%) Cs (0.78%) Cu (1.45%) Dy (1.21%) Er (1.12%) Eu (0.1%) F (1.34%) Fe (1.07%) Ga (1.51%) Gd (0.06%) Ge (1.02%) H (1.23%) Hf (0.78%) Hg (1.83%) Ho (1.24%) I (1.18%) In (1.71%) Ir (1.35%) K (1.32%) Kr (0.0%) La (1.82%) Li (1.76%) Lu (0.21%) Mg (1.76%) Mn (1.0%) Mo (1.03%) N (1.36%) Na (1.05%) Nb (0.62%) Nd (1.2%) Ni (1.58%) Np (0.22%) O (3.53%) Os (0.92%) P (1.38%) Pa (0.46%) Pb (1.37%) Pd (1.68%) Pm (1.44%) Pr (1.27%) Pt (1.71%) Pu (0.49%) Rb (0.93%) Re (0.91%) Rh (1.59%) Ru (1.12%) S (1.99%) Sb (1.42%) Sc (1.63%) Se (2.16%) Si (1.33%) Sm (1.2%) Sn (1.14%) Sr (1.37%) Ta (0.98%) Tb (1.39%) Tc (1.07%) Te (2.0%) Th (0.76%) Ti (0.78%) Tl (1.8%) Tm (1.24%) U (0.26%) V (0.58%) W (0.89%) Y (1.76%) Yb (0.02%) Zn (1.76%) Zr (1.34%)

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_300_subsampled Extended ID: OMat24_validation_rattled_300_subsampled__Barroso-Luque-Shuaibi-Fu-Wood-Dzamba-Gao-Rizvi-Zitnick-Ulissi__DS_vxd0mrt5it19_0 Description: The rattled-300-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/de580670 Calculated Property Types: atomic_forces cauchy_stress energy Elements: Ac (0.15%) Ag (1.38%) Al (1.12%) As (1.19%) Au (1.64%) B (0.6%) Ba (0.35%) Be (1.01%) Bi (0.85%) Br (1.72%) C (0.82%) Ca (1.34%) Cd (1.7%) Ce (0.53%) Cl (1.78%) Co (1.33%) Cr (0.87%) Cs (0.78%) Cu (1.45%) Dy (1.21%) Er (1.12%) Eu (0.1%) F (1.34%) Fe (1.07%) Ga (1.51%) Gd (0.06%) Ge (1.02%) H (1.23%) Hf (0.78%) Hg (1.83%) Ho (1.24%) I (1.18%) In (1.71%) Ir (1.35%) K (1.32%) Kr (0.0%) La (1.82%) Li (1.76%) Lu (0.21%) Mg (1.76%) Mn (1.0%) Mo (1.03%) N (1.36%) Na (1.05%) Nb (0.62%) Nd (1.2%) Ni (1.58%) Np (0.22%) O (3.53%) Os (0.92%) P (1.38%) Pa (0.46%) Pb (1.37%) Pd (1.68%) Pm (1.44%) Pr (1.27%) Pt (1.71%) Pu (0.49%) Rb (0.93%) Re (0.91%) Rh (1.59%) Ru (1.12%) S (1.99%) Sb (1.42%) Sc (1.63%) Se (2.16%) Si (1.33%) Sm (1.2%) Sn (1.14%) Sr (1.37%) Ta (0.98%) Tb (1.39%) Tc (1.07%) Te (2.0%) Th (0.76%) Ti (0.78%) Tl (1.8%) Tm (1.24%) U (0.26%) V (0.58%) W (0.89%) Y (1.76%) Yb (0.02%) Zn (1.76%) Zr (1.34%) Methods: DFT-PBE+U Software: VASP Number of Configurations: 34,244 Number of Atoms: 490,880 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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