Dataset

OMat24_train_rattled_500_subsampled


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Name OMat24_train_rattled_500_subsampled
Extended ID OMat24_train_rattled_500_subsampled__Barroso-Luque-Shuaibi-Fu-Wood-Dzamba-Gao-Rizvi-Zitnick-Ulissi__DS_z0545ougitpp_0
Description The rattled-500-subsampled 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 500 subsampled." 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 (1.06%)
Ag (1.65%)
Al (1.53%)
Ar (0.0%)
As (1.29%)
Au (1.75%)
B (0.66%)
Ba (1.21%)
Be (0.95%)
Bi (0.92%)
Br (1.65%)
C (0.73%)
Ca (1.27%)
Cd (1.7%)
Ce (0.52%)
Cl (1.74%)
Co (1.22%)
Cr (0.84%)
Cs (0.7%)
Cu (1.49%)
Dy (1.16%)
Er (1.13%)
Eu (0.09%)
F (1.37%)
Fe (0.96%)
Ga (1.5%)
Gd (0.07%)
Ge (1.05%)
H (1.24%)
He (0.0%)
Hf (0.7%)
Hg (1.79%)
Ho (1.16%)
I (1.18%)
In (1.74%)
Ir (1.26%)
K (1.17%)
Kr (0.0%)
La (1.84%)
Li (1.72%)
Lu (0.21%)
Mg (1.68%)
Mn (1.0%)
Mo (0.9%)
N (1.35%)
Na (1.04%)
Nb (0.59%)
Nd (1.26%)
Ne (0.0%)
Ni (1.58%)
Np (0.21%)
O (3.72%)
Os (0.94%)
P (1.34%)
Pa (0.45%)
Pb (1.36%)
Pd (1.75%)
Pm (1.42%)
Pr (1.24%)
Pt (1.64%)
Pu (0.47%)
Rb (0.85%)
Re (0.87%)
Rh (1.57%)
Ru (1.14%)
S (1.89%)
Sb (1.34%)
Sc (1.51%)
Se (2.19%)
Si (1.31%)
Sm (1.22%)
Sn (1.14%)
Sr (1.16%)
Ta (0.91%)
Tb (1.22%)
Tc (1.01%)
Te (1.9%)
Th (0.65%)
Ti (0.77%)
Tl (1.74%)
Tm (1.14%)
U (0.23%)
V (0.64%)
W (0.85%)
Xe (0.0%)
Y (1.67%)
Yb (0.01%)
Zn (1.72%)
Zr (1.19%)
Number of Configurations 3,975,399
Number of Atoms 56,846,329
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_z0545ougitpp_0
Files colabfitspec.json

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