Dataset

OMat24_train_rattled_relax


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Name OMat24_train_rattled_relax
Extended ID OMat24_train_rattled_relax__Barroso-Luque-Shuaibi-Fu-Wood-Dzamba-Gao-Rizvi-Zitnick-Ulissi__DS_96l9f8z75uof_0
Description The rattled-relax training 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 train rattled relax." 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 (0.99%)
Ag (1.51%)
Al (1.33%)
Ar (0.0%)
As (1.22%)
Au (1.68%)
B (0.88%)
Ba (1.06%)
Be (0.79%)
Bi (0.92%)
Br (1.65%)
C (0.84%)
Ca (1.07%)
Cd (1.52%)
Ce (0.42%)
Cl (1.91%)
Co (1.07%)
Cr (0.7%)
Cs (0.73%)
Cu (1.24%)
Dy (1.18%)
Er (1.11%)
Eu (0.04%)
F (1.95%)
Fe (0.91%)
Ga (1.36%)
Gd (0.04%)
Ge (1.02%)
H (1.73%)
He (0.0%)
Hf (0.72%)
Hg (1.64%)
Ho (1.17%)
I (1.34%)
In (1.56%)
Ir (1.13%)
K (1.1%)
La (1.66%)
Li (1.53%)
Lu (0.08%)
Mg (1.44%)
Mn (0.88%)
Mo (0.76%)
N (1.76%)
Na (1.08%)
Nb (0.65%)
Nd (1.2%)
Ni (1.47%)
Np (0.2%)
O (6.62%)
Os (0.79%)
P (1.43%)
Pa (0.41%)
Pb (1.25%)
Pd (1.98%)
Pm (1.4%)
Pr (1.23%)
Pt (1.69%)
Pu (0.42%)
Rb (0.91%)
Re (0.66%)
Rh (1.51%)
Ru (0.98%)
S (2.32%)
Sb (1.26%)
Sc (1.29%)
Se (2.37%)
Si (1.23%)
Sm (1.21%)
Sn (1.14%)
Sr (1.03%)
Ta (0.77%)
Tb (1.24%)
Tc (0.81%)
Te (1.89%)
Th (0.58%)
Ti (0.83%)
Tl (1.64%)
Tm (1.17%)
U (0.24%)
V (0.71%)
W (0.7%)
Xe (0.0%)
Y (1.61%)
Yb (0.01%)
Zn (1.47%)
Zr (0.97%)
Number of Configurations 9,433,298
Number of Atoms 78,952,123
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_96l9f8z75uof_0
Files colabfitspec.json

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