Dataset
OMat24_train_rattled_1000
Species content of dataset
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Name :
OMat24_train_rattled_1000
Extended ID :
ColabFit ID :
Files :
Description :
The rattled-1000 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 sub-datasets 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 :
10.60732/6994f9f0
https://commons.datacite.org/doi.org/10.60732/6994f9f0
https://doi.datacite.org/dois/10.60732%2F6994f9f0
https://doi.org/10.60732/6994f9f0
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." ColabFit, 2025. https://doi.org/10.60732/6994f9f0.
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 :
11,388,475
Num. Atoms :
161,511,768
Downloads :
94
Calculated Property Types :
atomic_forces
cauchy_stress
energy
Elements :
Ac (1.4%)
Ag (1.78%)
Al (1.74%)
Ar (0.0%)
As (1.35%)
Au (1.82%)
B (0.61%)
Ba (0.99%)
Be (1.05%)
Bi (0.96%)
Br (1.74%)
C (0.75%)
Ca (1.73%)
Cd (1.83%)
Ce (0.63%)
Cl (1.78%)
Co (1.32%)
Cr (0.93%)
Cs (0.91%)
Cu (1.64%)
Dy (1.38%)
Er (1.23%)
Eu (0.11%)
F (1.36%)
Fe (1.05%)
Ga (1.39%)
Gd (0.09%)
Ge (1.13%)
H (1.32%)
He (0.0%)
Hf (0.76%)
Hg (1.86%)
Ho (1.21%)
I (1.23%)
In (1.81%)
Ir (1.31%)
K (1.66%)
Kr (0.0%)
La (2.22%)
Li (2.23%)
Lu (0.27%)
Mg (2.1%)
Mn (1.23%)
Mo (0.9%)
N (1.31%)
Na (1.4%)
Nb (0.65%)
Nd (1.51%)
Ne (0.0%)
Ni (1.6%)
Np (0.24%)
O (3.68%)
Os (1.01%)
P (1.46%)
Pa (0.52%)
Pb (1.45%)
Pd (1.7%)
Pm (1.74%)
Pr (1.53%)
Pt (1.7%)
Pu (0.56%)
Rb (1.11%)
Re (1.0%)
Rh (1.63%)
Ru (1.21%)
S (1.82%)
Sb (1.41%)
Sc (1.45%)
Se (2.12%)
Si (1.24%)
Sm (1.04%)
Sn (1.07%)
Sr (0.31%)
Ta (0.39%)
Tb (0.29%)
Tc (0.79%)
Te (1.71%)
Th (0.39%)
Ti (0.31%)
Tl (1.22%)
Tm (0.71%)
U (0.12%)
V (0.33%)
W (0.88%)
Xe (0.0%)
Y (0.85%)
Yb (0.0%)
Zn (1.21%)
Zr (0.48%)
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_1000
Extended ID: OMat24_train_rattled_1000__Barroso-Luque-Shuaibi-Fu-Wood-Dzamba-Gao-Rizvi-Zitnick-Ulissi__DS_opcbnu5xs3pe_0
Description: The rattled-1000 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 sub-datasets 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: 10.60732/6994f9f0
Calculated Property Types:
atomic_forces
cauchy_stress
energy
Elements:
Ac (1.4%)
Ag (1.78%)
Al (1.74%)
Ar (0.0%)
As (1.35%)
Au (1.82%)
B (0.61%)
Ba (0.99%)
Be (1.05%)
Bi (0.96%)
Br (1.74%)
C (0.75%)
Ca (1.73%)
Cd (1.83%)
Ce (0.63%)
Cl (1.78%)
Co (1.32%)
Cr (0.93%)
Cs (0.91%)
Cu (1.64%)
Dy (1.38%)
Er (1.23%)
Eu (0.11%)
F (1.36%)
Fe (1.05%)
Ga (1.39%)
Gd (0.09%)
Ge (1.13%)
H (1.32%)
He (0.0%)
Hf (0.76%)
Hg (1.86%)
Ho (1.21%)
I (1.23%)
In (1.81%)
Ir (1.31%)
K (1.66%)
Kr (0.0%)
La (2.22%)
Li (2.23%)
Lu (0.27%)
Mg (2.1%)
Mn (1.23%)
Mo (0.9%)
N (1.31%)
Na (1.4%)
Nb (0.65%)
Nd (1.51%)
Ne (0.0%)
Ni (1.6%)
Np (0.24%)
O (3.68%)
Os (1.01%)
P (1.46%)
Pa (0.52%)
Pb (1.45%)
Pd (1.7%)
Pm (1.74%)
Pr (1.53%)
Pt (1.7%)
Pu (0.56%)
Rb (1.11%)
Re (1.0%)
Rh (1.63%)
Ru (1.21%)
S (1.82%)
Sb (1.41%)
Sc (1.45%)
Se (2.12%)
Si (1.24%)
Sm (1.04%)
Sn (1.07%)
Sr (0.31%)
Ta (0.39%)
Tb (0.29%)
Tc (0.79%)
Te (1.71%)
Th (0.39%)
Ti (0.31%)
Tl (1.22%)
Tm (0.71%)
U (0.12%)
V (0.33%)
W (0.88%)
Xe (0.0%)
Y (0.85%)
Yb (0.0%)
Zn (1.21%)
Zr (0.48%)
Methods:
DFT-PBE+U
Software:
VASP
Number of Configurations: 11,388,475
Number of Atoms: 161,511,768
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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