Dataset

OMat24_validation_rattled_1000

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Name :

OMat24_validation_rattled_1000

Extended ID :

OMat24_validation_rattled_1000__Barroso-Luque-Shuaibi-Fu-Wood-Dzamba-Gao-Rizvi-Zitnick-Ulissi__DS_8k237jm1rd3s_0

ColabFit ID :

DS_8k237jm1rd3s_0

Files :

colabfitspec.json

Description :

The rattled-1000 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 :

10.60732/4623b5e6 https://commons.datacite.org/doi.org/10.60732/4623b5e6 https://doi.datacite.org/dois/10.60732%2F4623b5e6 https://doi.org/10.60732/4623b5e6 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." ColabFit, 2025. https://doi.org/10.60732/4623b5e6.
For other citation formats, see the DataCite Fabrica page for this dataset.

Num. Configurations :

117,004

Num. Atoms :

1,657,765

Downloads :

Calculated Property Types :

atomic_forces cauchy_stress energy

Elements :

Ac (1.41%) Ag (1.76%) Al (1.78%) Ar (0.0%) As (1.38%) Au (1.76%) B (0.6%) Ba (0.99%) Be (1.04%) Bi (0.91%) Br (1.68%) C (0.71%) Ca (1.76%) Cd (1.9%) Ce (0.63%) Cl (1.79%) Co (1.37%) Cr (0.91%) Cs (0.92%) Cu (1.59%) Dy (1.33%) Er (1.27%) Eu (0.11%) F (1.32%) Fe (1.1%) Ga (1.39%) Gd (0.1%) Ge (1.11%) H (1.27%) Hf (0.75%) Hg (1.89%) Ho (1.26%) I (1.25%) In (1.79%) Ir (1.27%) K (1.67%) Kr (0.0%) La (2.26%) Li (2.28%) Lu (0.3%) Mg (2.13%) Mn (1.22%) Mo (0.99%) N (1.31%) Na (1.34%) Nb (0.69%) Nd (1.51%) Ni (1.6%) Np (0.24%) O (3.63%) Os (1.04%) P (1.52%) Pa (0.51%) Pb (1.43%) Pd (1.73%) Pm (1.78%) Pr (1.5%) Pt (1.72%) Pu (0.54%) Rb (1.07%) Re (1.02%) Rh (1.67%) Ru (1.21%) S (1.79%) Sb (1.41%) Sc (1.42%) Se (2.06%) Si (1.24%) Sm (1.08%) Sn (1.05%) Sr (0.32%) Ta (0.39%) Tb (0.26%) Tc (0.83%) Te (1.67%) Th (0.39%) Ti (0.32%) Tl (1.17%) Tm (0.73%) U (0.12%) V (0.35%) W (0.85%) Y (0.83%) Yb (0.0%) Zn (1.25%) Zr (0.46%)

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_1000 Extended ID: OMat24_validation_rattled_1000__Barroso-Luque-Shuaibi-Fu-Wood-Dzamba-Gao-Rizvi-Zitnick-Ulissi__DS_8k237jm1rd3s_0 Description: The rattled-1000 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: 10.60732/4623b5e6 Calculated Property Types: atomic_forces cauchy_stress energy Elements: Ac (1.41%) Ag (1.76%) Al (1.78%) Ar (0.0%) As (1.38%) Au (1.76%) B (0.6%) Ba (0.99%) Be (1.04%) Bi (0.91%) Br (1.68%) C (0.71%) Ca (1.76%) Cd (1.9%) Ce (0.63%) Cl (1.79%) Co (1.37%) Cr (0.91%) Cs (0.92%) Cu (1.59%) Dy (1.33%) Er (1.27%) Eu (0.11%) F (1.32%) Fe (1.1%) Ga (1.39%) Gd (0.1%) Ge (1.11%) H (1.27%) Hf (0.75%) Hg (1.89%) Ho (1.26%) I (1.25%) In (1.79%) Ir (1.27%) K (1.67%) Kr (0.0%) La (2.26%) Li (2.28%) Lu (0.3%) Mg (2.13%) Mn (1.22%) Mo (0.99%) N (1.31%) Na (1.34%) Nb (0.69%) Nd (1.51%) Ni (1.6%) Np (0.24%) O (3.63%) Os (1.04%) P (1.52%) Pa (0.51%) Pb (1.43%) Pd (1.73%) Pm (1.78%) Pr (1.5%) Pt (1.72%) Pu (0.54%) Rb (1.07%) Re (1.02%) Rh (1.67%) Ru (1.21%) S (1.79%) Sb (1.41%) Sc (1.42%) Se (2.06%) Si (1.24%) Sm (1.08%) Sn (1.05%) Sr (0.32%) Ta (0.39%) Tb (0.26%) Tc (0.83%) Te (1.67%) Th (0.39%) Ti (0.32%) Tl (1.17%) Tm (0.73%) U (0.12%) V (0.35%) W (0.85%) Y (0.83%) Yb (0.0%) Zn (1.25%) Zr (0.46%) Methods: DFT-PBE+U Software: VASP Number of Configurations: 117,004 Number of Atoms: 1,657,765 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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