Dataset

OMat24_validation_aimd-from-PBE-3000-npt




Species content of dataset



Name :
OMat24_validation_aimd-from-PBE-3000-npt
ColabFit ID :
Description :
The val_aimd-from-PBE-3000-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 :
10.60732/3b112bfe https://commons.datacite.org/doi.org/10.60732/3b112bfe https://doi.datacite.org/dois/10.60732%2F3b112bfe https://doi.org/10.60732/3b112bfe 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-npt." ColabFit, 2025. https://doi.org/10.60732/3b112bfe.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
59,516
Num. Atoms :
4,036,396
Downloads :
0
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
Ac (1.29%) Ag (2.11%) Al (2.23%) As (1.7%) Au (2.09%) B (0.94%) Ba (1.74%) Be (1.33%) Bi (1.3%) Br (1.93%) C (0.95%) Ca (1.69%) Cd (2.03%) Ce (0.14%) Cl (2.08%) Co (0.66%) Cr (0.49%) Cs (1.19%) Cu (1.34%) Dy (1.2%) Er (1.02%) Eu (0.01%) F (1.26%) Fe (0.44%) Ga (1.54%) Gd (0.02%) Ge (1.19%) H (1.41%) Hf (0.85%) Hg (2.18%) Ho (1.09%) I (1.5%) In (2.05%) Ir (1.08%) K (1.74%) Kr (0.0%) La (1.73%) Li (2.95%) Lu (0.22%) Mg (2.43%) Mn (0.66%) Mo (0.58%) N (1.31%) Na (1.63%) Nb (0.55%) Nd (1.36%) Ni (0.89%) Np (0.1%) O (3.61%) Os (0.61%) P (1.75%) Pa (0.29%) Pb (1.45%) Pd (2.02%) Pm (1.61%) Pr (1.3%) Pt (1.68%) Pu (0.13%) Rb (1.27%) Re (0.51%) Rh (1.27%) Ru (0.78%) S (2.31%) Sb (1.75%) Sc (1.32%) Se (2.62%) Si (1.72%) Sm (0.96%) Sn (1.27%) Sr (0.28%) Ta (0.3%) Tb (0.23%) Tc (0.58%) Te (2.31%) Th (0.29%) Ti (0.2%) Tl (1.41%) Tm (0.62%) U (0.06%) V (0.22%) W (0.59%) Y (0.69%) Yb (0.0%) Zn (1.34%) Zr (0.38%)
Methods :
DFT-PBE+U
Software :
VASP
Configuration Sets by Name :
Configuration Sets by ID :

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