Dataset
OMat24_validation_rattled_500_subsampled
Species content of dataset
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Name :
OMat24_validation_rattled_500_subsampled
Extended ID :
ColabFit ID :
Files :
Description :
The rattled-500-subsampled 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 :
10.60732/6f9ded6d
https://commons.datacite.org/doi.org/10.60732/6f9ded6d
https://doi.datacite.org/dois/10.60732%2F6f9ded6d
https://doi.org/10.60732/6f9ded6d
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 rattled 500 subsampled." ColabFit, 2025. https://doi.org/10.60732/6f9ded6d.
For other citation formats, see the DataCite Fabrica page for this dataset.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
39,464
Num. Atoms :
564,068
Downloads :
21
Calculated Property Types :
atomic_forces
cauchy_stress
energy
Elements :
Ac (1.08%)
Ag (1.67%)
Al (1.53%)
As (1.34%)
Au (1.81%)
B (0.65%)
Ba (1.32%)
Be (0.92%)
Bi (0.89%)
Br (1.6%)
C (0.7%)
Ca (1.2%)
Cd (1.67%)
Ce (0.54%)
Cl (1.72%)
Co (1.17%)
Cr (0.8%)
Cs (0.64%)
Cu (1.45%)
Dy (1.13%)
Er (1.16%)
Eu (0.09%)
F (1.37%)
Fe (0.99%)
Ga (1.54%)
Gd (0.07%)
Ge (1.02%)
H (1.22%)
Hf (0.71%)
Hg (1.84%)
Ho (1.17%)
I (1.18%)
In (1.64%)
Ir (1.26%)
K (1.2%)
La (1.71%)
Li (1.75%)
Lu (0.2%)
Mg (1.76%)
Mn (0.95%)
Mo (0.92%)
N (1.31%)
Na (1.13%)
Nb (0.59%)
Nd (1.28%)
Ni (1.56%)
Np (0.21%)
O (3.75%)
Os (0.97%)
P (1.33%)
Pa (0.44%)
Pb (1.38%)
Pd (1.74%)
Pm (1.42%)
Pr (1.19%)
Pt (1.71%)
Pu (0.48%)
Rb (0.85%)
Re (0.83%)
Rh (1.56%)
Ru (1.15%)
S (1.95%)
Sb (1.31%)
Sc (1.47%)
Se (2.14%)
Si (1.34%)
Sm (1.23%)
Sn (1.15%)
Sr (1.17%)
Ta (0.96%)
Tb (1.22%)
Tc (1.01%)
Te (1.95%)
Th (0.63%)
Ti (0.78%)
Tl (1.69%)
Tm (1.15%)
U (0.23%)
V (0.65%)
W (0.85%)
Xe (0.0%)
Y (1.6%)
Yb (0.02%)
Zn (1.75%)
Zr (1.27%)
Methods :
DFT-PBE+U
Software :
VASP
Publication Link :
Data Source Link :
Other Links :
Configuration Sets by Name :
Configuration Sets by ID :
Name: OMat24_validation_rattled_500_subsampled
Extended ID: OMat24_validation_rattled_500_subsampled__Barroso-Luque-Shuaibi-Fu-Wood-Dzamba-Gao-Rizvi-Zitnick-Ulissi__DS_h7gnyidyqcxe_0
Description: The rattled-500-subsampled 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: 10.60732/6f9ded6d
Calculated Property Types:
atomic_forces
cauchy_stress
energy
Elements:
Ac (1.08%)
Ag (1.67%)
Al (1.53%)
As (1.34%)
Au (1.81%)
B (0.65%)
Ba (1.32%)
Be (0.92%)
Bi (0.89%)
Br (1.6%)
C (0.7%)
Ca (1.2%)
Cd (1.67%)
Ce (0.54%)
Cl (1.72%)
Co (1.17%)
Cr (0.8%)
Cs (0.64%)
Cu (1.45%)
Dy (1.13%)
Er (1.16%)
Eu (0.09%)
F (1.37%)
Fe (0.99%)
Ga (1.54%)
Gd (0.07%)
Ge (1.02%)
H (1.22%)
Hf (0.71%)
Hg (1.84%)
Ho (1.17%)
I (1.18%)
In (1.64%)
Ir (1.26%)
K (1.2%)
La (1.71%)
Li (1.75%)
Lu (0.2%)
Mg (1.76%)
Mn (0.95%)
Mo (0.92%)
N (1.31%)
Na (1.13%)
Nb (0.59%)
Nd (1.28%)
Ni (1.56%)
Np (0.21%)
O (3.75%)
Os (0.97%)
P (1.33%)
Pa (0.44%)
Pb (1.38%)
Pd (1.74%)
Pm (1.42%)
Pr (1.19%)
Pt (1.71%)
Pu (0.48%)
Rb (0.85%)
Re (0.83%)
Rh (1.56%)
Ru (1.15%)
S (1.95%)
Sb (1.31%)
Sc (1.47%)
Se (2.14%)
Si (1.34%)
Sm (1.23%)
Sn (1.15%)
Sr (1.17%)
Ta (0.96%)
Tb (1.22%)
Tc (1.01%)
Te (1.95%)
Th (0.63%)
Ti (0.78%)
Tl (1.69%)
Tm (1.15%)
U (0.23%)
V (0.65%)
W (0.85%)
Xe (0.0%)
Y (1.6%)
Yb (0.02%)
Zn (1.75%)
Zr (1.27%)
Methods:
DFT-PBE+U
Software:
VASP
Number of Configurations: 39,464
Number of Atoms: 564,068
Publication Link: https://doi.org/10.48550/arXiv.2410.12771
Data Source Link: https://fair-chem.github.io/inorganic_materials/datasets/omat24.html
Other Links:
https://doi.org/10.1002/adma.202210788
https://huggingface.co/datasets/fairchem/OMAT24
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