Dataset

OMat24_validation_aimd-from-PBE-3000-nvt

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Name :

OMat24_validation_aimd-from-PBE-3000-nvt

Extended ID :

OMat24_validation_aimd-from-PBE-3000-nvt__Barroso-Luque-Shuaibi-Fu-Wood-Dzamba-Gao-Rizvi-Zitnick-Ulissi__DS_4vdrw3cfi4s7_0

ColabFit ID :

DS_4vdrw3cfi4s7_0

Files :

colabfitspec.json

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 (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 :

10.60732/6f64849f https://commons.datacite.org/doi.org/10.60732/6f64849f https://doi.datacite.org/dois/10.60732%2F6f64849f https://doi.org/10.60732/6f64849f 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 aimd-from-PBE-3000-nvt." ColabFit, 2025. https://doi.org/10.60732/6f64849f.
For other citation formats, see the DataCite Fabrica page for this dataset.

Num. Configurations :

76,478

Num. Atoms :

5,186,115

Downloads :

Calculated Property Types :

atomic_forces cauchy_stress energy

Elements :

Ac (1.02%) Ag (1.98%) Al (2.03%) As (1.65%) Au (2.09%) B (0.92%) Ba (1.31%) Be (1.16%) Bi (1.27%) Br (1.94%) C (0.93%) Ca (1.38%) Cd (1.99%) Ce (0.11%) Cl (1.93%) Co (0.59%) Cr (0.43%) Cs (0.88%) Cu (1.21%) Dy (0.99%) Er (0.9%) Eu (0.02%) F (1.34%) Fe (0.43%) Ga (1.65%) Gd (0.02%) Ge (1.13%) H (1.34%) Hf (0.66%) Hg (2.01%) Ho (0.93%) I (1.41%) In (1.87%) Ir (1.15%) K (1.32%) La (1.35%) Li (2.3%) Lu (0.15%) Mg (2.02%) Mn (0.56%) Mo (0.59%) N (1.36%) Na (1.3%) Nb (0.41%) Nd (1.19%) Ni (0.88%) Np (0.07%) O (3.25%) Os (0.62%) P (1.75%) Pa (0.24%) Pb (1.63%) Pd (2.02%) Pm (1.39%) Pr (1.18%) Pt (1.78%) Pu (0.1%) Rb (1.02%) Re (0.48%) Rh (1.27%) Ru (0.81%) S (2.28%) Sb (1.88%) Sc (1.19%) Se (2.74%) Si (1.71%) Sm (1.13%) Sn (1.34%) Sr (1.2%) Ta (0.84%) Tb (1.1%) Tc (0.72%) Te (2.36%) Th (0.58%) Ti (0.58%) Tl (2.13%) Tm (1.13%) U (0.08%) V (0.36%) W (0.64%) Y (1.4%) Yb (0.01%) Zn (1.78%) Zr (1.1%)

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_aimd-from-PBE-3000-nvt Extended ID: OMat24_validation_aimd-from-PBE-3000-nvt__Barroso-Luque-Shuaibi-Fu-Wood-Dzamba-Gao-Rizvi-Zitnick-Ulissi__DS_4vdrw3cfi4s7_0 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 (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: 10.60732/6f64849f Calculated Property Types: atomic_forces cauchy_stress energy Elements: Ac (1.02%) Ag (1.98%) Al (2.03%) As (1.65%) Au (2.09%) B (0.92%) Ba (1.31%) Be (1.16%) Bi (1.27%) Br (1.94%) C (0.93%) Ca (1.38%) Cd (1.99%) Ce (0.11%) Cl (1.93%) Co (0.59%) Cr (0.43%) Cs (0.88%) Cu (1.21%) Dy (0.99%) Er (0.9%) Eu (0.02%) F (1.34%) Fe (0.43%) Ga (1.65%) Gd (0.02%) Ge (1.13%) H (1.34%) Hf (0.66%) Hg (2.01%) Ho (0.93%) I (1.41%) In (1.87%) Ir (1.15%) K (1.32%) La (1.35%) Li (2.3%) Lu (0.15%) Mg (2.02%) Mn (0.56%) Mo (0.59%) N (1.36%) Na (1.3%) Nb (0.41%) Nd (1.19%) Ni (0.88%) Np (0.07%) O (3.25%) Os (0.62%) P (1.75%) Pa (0.24%) Pb (1.63%) Pd (2.02%) Pm (1.39%) Pr (1.18%) Pt (1.78%) Pu (0.1%) Rb (1.02%) Re (0.48%) Rh (1.27%) Ru (0.81%) S (2.28%) Sb (1.88%) Sc (1.19%) Se (2.74%) Si (1.71%) Sm (1.13%) Sn (1.34%) Sr (1.2%) Ta (0.84%) Tb (1.1%) Tc (0.72%) Te (2.36%) Th (0.58%) Ti (0.58%) Tl (2.13%) Tm (1.13%) U (0.08%) V (0.36%) W (0.64%) Y (1.4%) Yb (0.01%) Zn (1.78%) Zr (1.1%) Methods: DFT-PBE+U Software: VASP Number of Configurations: 76,478 Number of Atoms: 5,186,115 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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