Dataset

OMat24_train_rattled_1000_subsampled


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Name OMat24_train_rattled_1000_subsampled
Extended ID OMat24_train_rattled_1000_subsampled__Barroso-Luque-Shuaibi-Fu-Wood-Dzamba-Gao-Rizvi-Zitnick-Ulissi__DS_6nu6i240an78_0
Description The rattled-1000-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 1000 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 (1.0%)
Ag (1.69%)
Al (1.53%)
Ar (0.0%)
As (1.31%)
Au (1.79%)
B (0.6%)
Ba (1.22%)
Be (0.94%)
Bi (0.9%)
Br (1.61%)
C (0.7%)
Ca (1.31%)
Cd (1.79%)
Ce (0.5%)
Cl (1.74%)
Co (1.28%)
Cr (0.87%)
Cs (0.64%)
Cu (1.56%)
Dy (1.14%)
Er (1.08%)
Eu (0.08%)
F (1.25%)
Fe (1.09%)
Ga (1.47%)
Gd (0.07%)
Ge (1.05%)
H (1.21%)
He (0.0%)
Hf (0.7%)
Hg (1.87%)
Ho (1.14%)
I (1.12%)
In (1.8%)
Ir (1.33%)
K (1.21%)
Kr (0.0%)
La (1.84%)
Li (1.74%)
Lu (0.21%)
Mg (1.73%)
Mn (1.06%)
Mo (0.98%)
N (1.32%)
Na (1.0%)
Nb (0.59%)
Nd (1.2%)
Ne (0.0%)
Ni (1.63%)
Np (0.19%)
O (3.2%)
Os (1.04%)
P (1.4%)
Pa (0.43%)
Pb (1.42%)
Pd (1.7%)
Pm (1.37%)
Pr (1.2%)
Pt (1.68%)
Pu (0.45%)
Rb (0.79%)
Re (0.92%)
Rh (1.59%)
Ru (1.23%)
S (1.7%)
Sb (1.37%)
Sc (1.55%)
Se (2.08%)
Si (1.36%)
Sm (1.19%)
Sn (1.15%)
Sr (1.19%)
Ta (0.97%)
Tb (1.18%)
Tc (1.06%)
Te (1.84%)
Th (0.63%)
Ti (0.78%)
Tl (1.76%)
Tm (1.12%)
U (0.21%)
V (0.63%)
W (0.93%)
Xe (0.0%)
Y (1.76%)
Yb (0.01%)
Zn (1.78%)
Zr (1.24%)
Number of Configurations 3,879,731
Number of Atoms 55,648,760
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_6nu6i240an78_0
Files colabfitspec.json

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