Dataset

OMat24_validation_aimd-from-PBE-3000-npt


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Name OMat24_validation_aimd-from-PBE-3000-npt
Extended ID OMat24_validation_aimd-from-PBE-3000-npt__Barroso-Luque-Shuaibi-Fu-Wood-Dzamba-Gao-Rizvi-Zitnick-Ulissi__DS_krd83tt1g6wd_0
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 None
https://commons.datacite.org/doi.org/None
https://doi.datacite.org/dois/None
https://doi.org/None

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, 2024. https://doi.org/None.
For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types atomic_forces
cauchy_stress
energy
Elements Ac (1.29%)
Ag (2.11%)
Al (2.24%)
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 (0.67%)
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 (2.03%)
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%)
Number of Configurations 59,533
Number of Atoms 4,037,612
Links https://fair-chem.github.io/core/datasets/omat24.html
https://doi.org/10.48550/arXiv.2410.12771
https://doi.org/10.1002/adma.202210788
https://huggingface.co/datasets/fairchem/OMAT24
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Calculated Properties
ColabFit ID DS_krd83tt1g6wd_0
Files colabfitspec.json

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