Dataset
OMat24_validation_rattled_1000_subsampled
Species content of dataset
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Name :
OMat24_validation_rattled_1000_subsampled
Extended ID :
ColabFit ID :
Files :
Description :
The rattled-1000-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 :
10.60732/8e8871be
https://commons.datacite.org/doi.org/10.60732/8e8871be
https://doi.datacite.org/dois/10.60732%2F8e8871be
https://doi.org/10.60732/8e8871be
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 1000 subsampled." ColabFit, 2025. https://doi.org/10.60732/8e8871be.
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 :
38,271
Num. Atoms :
549,832
Downloads :
21
Calculated Property Types :
atomic_forces
cauchy_stress
energy
Elements :
Ac (0.92%)
Ag (1.73%)
Al (1.5%)
As (1.22%)
Au (1.8%)
B (0.56%)
Ba (1.21%)
Be (0.91%)
Bi (0.9%)
Br (1.75%)
C (0.69%)
Ca (1.39%)
Cd (1.77%)
Ce (0.5%)
Cl (1.69%)
Co (1.3%)
Cr (0.87%)
Cs (0.62%)
Cu (1.54%)
Dy (1.11%)
Er (1.07%)
Eu (0.09%)
F (1.3%)
Fe (1.06%)
Ga (1.41%)
Gd (0.08%)
Ge (1.08%)
H (1.26%)
He (0.0%)
Hf (0.71%)
Hg (1.95%)
Ho (1.12%)
I (1.16%)
In (1.87%)
Ir (1.35%)
K (1.15%)
Kr (0.0%)
La (1.87%)
Li (1.78%)
Lu (0.18%)
Mg (1.75%)
Mn (1.07%)
Mo (0.98%)
N (1.3%)
Na (1.01%)
Nb (0.54%)
Nd (1.25%)
Ni (1.63%)
Np (0.19%)
O (3.33%)
Os (0.99%)
P (1.28%)
Pa (0.41%)
Pb (1.46%)
Pd (1.68%)
Pm (1.36%)
Pr (1.17%)
Pt (1.59%)
Pu (0.48%)
Rb (0.82%)
Re (0.98%)
Rh (1.49%)
Ru (1.27%)
S (1.64%)
Sb (1.41%)
Sc (1.47%)
Se (2.07%)
Si (1.38%)
Sm (1.18%)
Sn (1.16%)
Sr (1.16%)
Ta (1.0%)
Tb (1.16%)
Tc (1.05%)
Te (1.88%)
Th (0.65%)
Ti (0.8%)
Tl (1.83%)
Tm (1.06%)
U (0.24%)
V (0.64%)
W (0.96%)
Xe (0.0%)
Y (1.73%)
Yb (0.01%)
Zn (1.8%)
Zr (1.23%)
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_1000_subsampled
Extended ID: OMat24_validation_rattled_1000_subsampled__Barroso-Luque-Shuaibi-Fu-Wood-Dzamba-Gao-Rizvi-Zitnick-Ulissi__DS_c4s38mdirjf7_0
Description: The rattled-1000-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: 10.60732/8e8871be
Calculated Property Types:
atomic_forces
cauchy_stress
energy
Elements:
Ac (0.92%)
Ag (1.73%)
Al (1.5%)
As (1.22%)
Au (1.8%)
B (0.56%)
Ba (1.21%)
Be (0.91%)
Bi (0.9%)
Br (1.75%)
C (0.69%)
Ca (1.39%)
Cd (1.77%)
Ce (0.5%)
Cl (1.69%)
Co (1.3%)
Cr (0.87%)
Cs (0.62%)
Cu (1.54%)
Dy (1.11%)
Er (1.07%)
Eu (0.09%)
F (1.3%)
Fe (1.06%)
Ga (1.41%)
Gd (0.08%)
Ge (1.08%)
H (1.26%)
He (0.0%)
Hf (0.71%)
Hg (1.95%)
Ho (1.12%)
I (1.16%)
In (1.87%)
Ir (1.35%)
K (1.15%)
Kr (0.0%)
La (1.87%)
Li (1.78%)
Lu (0.18%)
Mg (1.75%)
Mn (1.07%)
Mo (0.98%)
N (1.3%)
Na (1.01%)
Nb (0.54%)
Nd (1.25%)
Ni (1.63%)
Np (0.19%)
O (3.33%)
Os (0.99%)
P (1.28%)
Pa (0.41%)
Pb (1.46%)
Pd (1.68%)
Pm (1.36%)
Pr (1.17%)
Pt (1.59%)
Pu (0.48%)
Rb (0.82%)
Re (0.98%)
Rh (1.49%)
Ru (1.27%)
S (1.64%)
Sb (1.41%)
Sc (1.47%)
Se (2.07%)
Si (1.38%)
Sm (1.18%)
Sn (1.16%)
Sr (1.16%)
Ta (1.0%)
Tb (1.16%)
Tc (1.05%)
Te (1.88%)
Th (0.65%)
Ti (0.8%)
Tl (1.83%)
Tm (1.06%)
U (0.24%)
V (0.64%)
W (0.96%)
Xe (0.0%)
Y (1.73%)
Yb (0.01%)
Zn (1.8%)
Zr (1.23%)
Methods:
DFT-PBE+U
Software:
VASP
Number of Configurations: 38,271
Number of Atoms: 549,832
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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