Dataset

OMat24_validation_aimd-from-PBE-1000-npt




Species content of dataset


Dataset viewer powered by Hugging Face

Name :
OMat24_validation_aimd-from-PBE-1000-npt
ColabFit ID :
Description :
The val_aimd-from-PBE-1000-npt 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/cdd647d5 https://commons.datacite.org/doi.org/10.60732/cdd647d5 https://doi.datacite.org/dois/10.60732%2Fcdd647d5 https://doi.org/10.60732/cdd647d5 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-1000-npt." ColabFit, 2025. https://doi.org/10.60732/cdd647d5.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
202,758
Num. Atoms :
1,710,254
Downloads :
53
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
Ac (1.37%) Ag (1.58%) Al (1.35%) As (1.1%) Au (1.69%) B (0.7%) Ba (1.4%) Be (0.78%) Bi (0.99%) Br (1.63%) C (0.72%) Ca (1.21%) Cd (1.65%) Ce (0.75%) Cl (1.91%) Co (1.18%) Cr (0.7%) Cs (1.03%) Cu (1.47%) Dy (1.41%) Er (1.46%) Eu (0.1%) F (1.74%) Fe (0.88%) Ga (1.69%) Gd (0.12%) Ge (1.18%) H (1.5%) Hf (0.86%) Hg (1.76%) Ho (1.62%) I (1.3%) In (1.71%) Ir (1.04%) K (1.58%) Kr (0.0%) La (2.04%) Li (1.26%) Lu (0.11%) Mg (1.44%) Mn (0.7%) Mo (0.64%) N (1.41%) Na (1.03%) Nb (0.52%) Nd (1.21%) Ni (1.48%) Np (0.19%) O (5.7%) Os (0.66%) P (1.21%) Pa (0.4%) Pb (1.25%) Pd (1.95%) Pm (1.4%) Pr (1.33%) Pt (1.62%) Pu (0.38%) Rb (0.91%) Re (0.55%) Rh (1.5%) Ru (0.89%) S (2.4%) Sb (1.15%) Sc (1.19%) Se (2.37%) Si (1.11%) Sm (1.22%) Sn (1.13%) Sr (0.92%) Ta (0.54%) Tb (1.15%) Tc (0.7%) Te (1.94%) Th (0.58%) Ti (0.64%) Tl (1.62%) Tm (1.23%) U (0.23%) V (0.51%) W (0.6%) Y (1.49%) Yb (0.0%) Zn (1.52%) Zr (0.88%)
Methods :
DFT-PBE+U
Software :
VASP
Configuration Sets by Name :
Configuration Sets by ID :

No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.