Dataset
OMat24_train_rattled_300_subsampled
Species content of dataset
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Name :
OMat24_train_rattled_300_subsampled
Extended ID :
ColabFit ID :
Files :
Description :
The rattled-300-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 :
10.60732/42702fb9
https://commons.datacite.org/doi.org/10.60732/42702fb9
https://doi.datacite.org/dois/10.60732%2F42702fb9
https://doi.org/10.60732/42702fb9
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 300 subsampled." ColabFit, 2025. https://doi.org/10.60732/42702fb9.
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 :
3,463,993
Num. Atoms :
49,674,369
Downloads :
28
Calculated Property Types :
atomic_forces
cauchy_stress
energy
Elements :
Ac (0.17%)
Ag (1.4%)
Al (1.06%)
As (1.21%)
Au (1.7%)
B (0.61%)
Ba (0.35%)
Be (0.92%)
Bi (0.87%)
Br (1.67%)
C (0.73%)
Ca (1.4%)
Cd (1.72%)
Ce (0.56%)
Cl (1.84%)
Co (1.27%)
Cr (0.88%)
Cs (0.76%)
Cu (1.57%)
Dy (1.22%)
Er (1.18%)
Eu (0.08%)
F (1.4%)
Fe (1.12%)
Ga (1.51%)
Gd (0.07%)
Ge (1.03%)
H (1.23%)
He (0.0%)
Hf (0.73%)
Hg (1.81%)
Ho (1.22%)
I (1.16%)
In (1.79%)
Ir (1.28%)
K (1.28%)
Kr (0.0%)
La (1.89%)
Li (1.81%)
Lu (0.22%)
Mg (1.78%)
Mn (1.08%)
Mo (0.94%)
N (1.31%)
Na (1.02%)
Nb (0.57%)
Nd (1.2%)
Ne (0.0%)
Ni (1.63%)
Np (0.22%)
O (3.68%)
Os (0.98%)
P (1.34%)
Pa (0.49%)
Pb (1.38%)
Pd (1.72%)
Pm (1.48%)
Pr (1.28%)
Pt (1.6%)
Pu (0.51%)
Rb (0.92%)
Re (0.87%)
Rh (1.56%)
Ru (1.18%)
S (1.87%)
Sb (1.37%)
Sc (1.66%)
Se (2.19%)
Si (1.37%)
Sm (1.25%)
Sn (1.1%)
Sr (1.26%)
Ta (1.02%)
Tb (1.27%)
Tc (1.07%)
Te (1.92%)
Th (0.68%)
Ti (0.84%)
Tl (1.83%)
Tm (1.2%)
U (0.25%)
V (0.66%)
W (0.85%)
Xe (0.0%)
Y (1.8%)
Yb (0.01%)
Zn (1.79%)
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_train_rattled_300_subsampled
Extended ID: OMat24_train_rattled_300_subsampled__Barroso-Luque-Shuaibi-Fu-Wood-Dzamba-Gao-Rizvi-Zitnick-Ulissi__DS_t8iygwyagbaj_0
Description: The rattled-300-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: 10.60732/42702fb9
Calculated Property Types:
atomic_forces
cauchy_stress
energy
Elements:
Ac (0.17%)
Ag (1.4%)
Al (1.06%)
As (1.21%)
Au (1.7%)
B (0.61%)
Ba (0.35%)
Be (0.92%)
Bi (0.87%)
Br (1.67%)
C (0.73%)
Ca (1.4%)
Cd (1.72%)
Ce (0.56%)
Cl (1.84%)
Co (1.27%)
Cr (0.88%)
Cs (0.76%)
Cu (1.57%)
Dy (1.22%)
Er (1.18%)
Eu (0.08%)
F (1.4%)
Fe (1.12%)
Ga (1.51%)
Gd (0.07%)
Ge (1.03%)
H (1.23%)
He (0.0%)
Hf (0.73%)
Hg (1.81%)
Ho (1.22%)
I (1.16%)
In (1.79%)
Ir (1.28%)
K (1.28%)
Kr (0.0%)
La (1.89%)
Li (1.81%)
Lu (0.22%)
Mg (1.78%)
Mn (1.08%)
Mo (0.94%)
N (1.31%)
Na (1.02%)
Nb (0.57%)
Nd (1.2%)
Ne (0.0%)
Ni (1.63%)
Np (0.22%)
O (3.68%)
Os (0.98%)
P (1.34%)
Pa (0.49%)
Pb (1.38%)
Pd (1.72%)
Pm (1.48%)
Pr (1.28%)
Pt (1.6%)
Pu (0.51%)
Rb (0.92%)
Re (0.87%)
Rh (1.56%)
Ru (1.18%)
S (1.87%)
Sb (1.37%)
Sc (1.66%)
Se (2.19%)
Si (1.37%)
Sm (1.25%)
Sn (1.1%)
Sr (1.26%)
Ta (1.02%)
Tb (1.27%)
Tc (1.07%)
Te (1.92%)
Th (0.68%)
Ti (0.84%)
Tl (1.83%)
Tm (1.2%)
U (0.25%)
V (0.66%)
W (0.85%)
Xe (0.0%)
Y (1.8%)
Yb (0.01%)
Zn (1.79%)
Zr (1.27%)
Methods:
DFT-PBE+U
Software:
VASP
Number of Configurations: 3,463,993
Number of Atoms: 49,674,369
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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