Dataset
OMat24_train_rattled_500
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11.7 GB
Species content of dataset
Name :
OMat24_train_rattled_500
Extended ID :
ColabFit ID :
Files :
Description :
The rattled-500 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 :
10.60732/95b8a22e
https://commons.datacite.org/doi.org/10.60732/95b8a22e
https://doi.datacite.org/dois/10.60732%2F95b8a22e
https://doi.org/10.60732/95b8a22e
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." ColabFit, 2025. https://doi.org/10.60732/95b8a22e.
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 :
6,922,153
Num. Atoms :
98,860,300
Downloads :
0
Calculated Property Types :
atomic_forces
cauchy_stress
energy
Elements :
Ac (2.48%)
Ag (2.05%)
Al (1.9%)
Ar (0.0%)
As (1.48%)
Au (1.83%)
B (0.69%)
Ba (2.65%)
Be (1.48%)
Bi (1.03%)
Br (1.82%)
C (0.73%)
Ca (2.78%)
Cd (2.27%)
Ce (1.18%)
Cl (1.9%)
Co (1.68%)
Cr (1.31%)
Cs (1.51%)
Cu (2.0%)
Dy (1.78%)
Er (1.5%)
Eu (0.15%)
F (1.45%)
Fe (1.43%)
Ga (1.64%)
Gd (0.12%)
Ge (1.12%)
H (1.32%)
He (0.0%)
Hf (1.39%)
Hg (2.14%)
Ho (1.35%)
I (1.3%)
In (2.25%)
Ir (1.45%)
K (3.16%)
Kr (0.0%)
La (3.4%)
Li (0.27%)
Lu (0.12%)
Mg (0.87%)
Mn (0.34%)
Mo (0.82%)
N (1.33%)
Na (0.34%)
Nb (0.24%)
Nd (0.48%)
Ni (1.33%)
Np (0.1%)
O (3.67%)
Os (0.97%)
P (1.36%)
Pa (0.21%)
Pb (1.43%)
Pd (1.69%)
Pm (0.51%)
Pr (0.53%)
Pt (1.64%)
Pu (0.23%)
Rb (0.22%)
Re (0.71%)
Rh (1.54%)
Ru (1.13%)
S (1.85%)
Sb (1.3%)
Sc (0.72%)
Se (2.19%)
Si (1.07%)
Sm (0.47%)
Sn (1.02%)
Sr (0.3%)
Ta (0.33%)
Tb (0.32%)
Tc (0.82%)
Te (1.84%)
Th (0.34%)
Ti (0.26%)
Tl (1.17%)
Tm (0.65%)
U (0.11%)
V (0.28%)
W (0.85%)
Xe (0.0%)
Y (0.74%)
Yb (0.0%)
Zn (1.08%)
Zr (0.49%)
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_500
Extended ID: OMat24_train_rattled_500__Barroso-Luque-Shuaibi-Fu-Wood-Dzamba-Gao-Rizvi-Zitnick-Ulissi__DS_weq0x6qxqbau_0
Description: The rattled-500 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: 10.60732/95b8a22e
Calculated Property Types:
atomic_forces
cauchy_stress
energy
Elements:
Ac (2.48%)
Ag (2.05%)
Al (1.9%)
Ar (0.0%)
As (1.48%)
Au (1.83%)
B (0.69%)
Ba (2.65%)
Be (1.48%)
Bi (1.03%)
Br (1.82%)
C (0.73%)
Ca (2.78%)
Cd (2.27%)
Ce (1.18%)
Cl (1.9%)
Co (1.68%)
Cr (1.31%)
Cs (1.51%)
Cu (2.0%)
Dy (1.78%)
Er (1.5%)
Eu (0.15%)
F (1.45%)
Fe (1.43%)
Ga (1.64%)
Gd (0.12%)
Ge (1.12%)
H (1.32%)
He (0.0%)
Hf (1.39%)
Hg (2.14%)
Ho (1.35%)
I (1.3%)
In (2.25%)
Ir (1.45%)
K (3.16%)
Kr (0.0%)
La (3.4%)
Li (0.27%)
Lu (0.12%)
Mg (0.87%)
Mn (0.34%)
Mo (0.82%)
N (1.33%)
Na (0.34%)
Nb (0.24%)
Nd (0.48%)
Ni (1.33%)
Np (0.1%)
O (3.67%)
Os (0.97%)
P (1.36%)
Pa (0.21%)
Pb (1.43%)
Pd (1.69%)
Pm (0.51%)
Pr (0.53%)
Pt (1.64%)
Pu (0.23%)
Rb (0.22%)
Re (0.71%)
Rh (1.54%)
Ru (1.13%)
S (1.85%)
Sb (1.3%)
Sc (0.72%)
Se (2.19%)
Si (1.07%)
Sm (0.47%)
Sn (1.02%)
Sr (0.3%)
Ta (0.33%)
Tb (0.32%)
Tc (0.82%)
Te (1.84%)
Th (0.34%)
Ti (0.26%)
Tl (1.17%)
Tm (0.65%)
U (0.11%)
V (0.28%)
W (0.85%)
Xe (0.0%)
Y (0.74%)
Yb (0.0%)
Zn (1.08%)
Zr (0.49%)
Methods:
DFT-PBE+U
Software:
VASP
Number of Configurations: 6,922,153
Number of Atoms: 98,860,300
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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