Dataset
OMat24_validation_rattled_relax
Species content of dataset
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Name :
OMat24_validation_rattled_relax
Extended ID :
ColabFit ID :
Files :
Description :
The rattled-relax 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 :
10.60732/7a878cdf
https://commons.datacite.org/doi.org/10.60732/7a878cdf
https://doi.datacite.org/dois/10.60732%2F7a878cdf
https://doi.org/10.60732/7a878cdf
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 relax." ColabFit, 2025. https://doi.org/10.60732/7a878cdf.
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 :
91,043
Num. Atoms :
764,266
Downloads :
23
Calculated Property Types :
atomic_forces
cauchy_stress
energy
Elements :
Ac (0.88%)
Ag (1.54%)
Al (1.27%)
As (1.17%)
Au (1.62%)
B (0.98%)
Ba (1.14%)
Be (0.84%)
Bi (1.0%)
Br (1.81%)
C (0.85%)
Ca (1.09%)
Cd (1.55%)
Ce (0.46%)
Cl (1.78%)
Co (1.11%)
Cr (0.62%)
Cs (0.72%)
Cu (1.3%)
Dy (1.23%)
Er (1.08%)
Eu (0.03%)
F (1.95%)
Fe (0.81%)
Ga (1.42%)
Gd (0.05%)
Ge (0.96%)
H (1.94%)
Hf (0.69%)
Hg (1.67%)
Ho (1.13%)
I (1.32%)
In (1.67%)
Ir (1.01%)
K (1.04%)
La (1.61%)
Li (1.57%)
Lu (0.07%)
Mg (1.49%)
Mn (0.87%)
Mo (0.73%)
N (1.64%)
Na (1.08%)
Nb (0.66%)
Nd (1.3%)
Ni (1.59%)
Np (0.2%)
O (6.63%)
Os (0.75%)
P (1.38%)
Pa (0.44%)
Pb (1.2%)
Pd (1.92%)
Pm (1.39%)
Pr (1.2%)
Pt (1.69%)
Pu (0.41%)
Rb (0.92%)
Re (0.68%)
Rh (1.46%)
Ru (0.94%)
S (2.29%)
Sb (1.25%)
Sc (1.24%)
Se (2.42%)
Si (1.2%)
Sm (1.2%)
Sn (1.21%)
Sr (1.08%)
Ta (0.85%)
Tb (1.17%)
Tc (0.79%)
Te (1.77%)
Th (0.55%)
Ti (0.89%)
Tl (1.63%)
Tm (1.19%)
U (0.23%)
V (0.74%)
W (0.69%)
Y (1.65%)
Yb (0.0%)
Zn (1.46%)
Zr (0.96%)
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_relax
Extended ID: OMat24_validation_rattled_relax__Barroso-Luque-Shuaibi-Fu-Wood-Dzamba-Gao-Rizvi-Zitnick-Ulissi__DS_abagltajle7q_0
Description: The rattled-relax 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: 10.60732/7a878cdf
Calculated Property Types:
atomic_forces
cauchy_stress
energy
Elements:
Ac (0.88%)
Ag (1.54%)
Al (1.27%)
As (1.17%)
Au (1.62%)
B (0.98%)
Ba (1.14%)
Be (0.84%)
Bi (1.0%)
Br (1.81%)
C (0.85%)
Ca (1.09%)
Cd (1.55%)
Ce (0.46%)
Cl (1.78%)
Co (1.11%)
Cr (0.62%)
Cs (0.72%)
Cu (1.3%)
Dy (1.23%)
Er (1.08%)
Eu (0.03%)
F (1.95%)
Fe (0.81%)
Ga (1.42%)
Gd (0.05%)
Ge (0.96%)
H (1.94%)
Hf (0.69%)
Hg (1.67%)
Ho (1.13%)
I (1.32%)
In (1.67%)
Ir (1.01%)
K (1.04%)
La (1.61%)
Li (1.57%)
Lu (0.07%)
Mg (1.49%)
Mn (0.87%)
Mo (0.73%)
N (1.64%)
Na (1.08%)
Nb (0.66%)
Nd (1.3%)
Ni (1.59%)
Np (0.2%)
O (6.63%)
Os (0.75%)
P (1.38%)
Pa (0.44%)
Pb (1.2%)
Pd (1.92%)
Pm (1.39%)
Pr (1.2%)
Pt (1.69%)
Pu (0.41%)
Rb (0.92%)
Re (0.68%)
Rh (1.46%)
Ru (0.94%)
S (2.29%)
Sb (1.25%)
Sc (1.24%)
Se (2.42%)
Si (1.2%)
Sm (1.2%)
Sn (1.21%)
Sr (1.08%)
Ta (0.85%)
Tb (1.17%)
Tc (0.79%)
Te (1.77%)
Th (0.55%)
Ti (0.89%)
Tl (1.63%)
Tm (1.19%)
U (0.23%)
V (0.74%)
W (0.69%)
Y (1.65%)
Yb (0.0%)
Zn (1.46%)
Zr (0.96%)
Methods:
DFT-PBE+U
Software:
VASP
Number of Configurations: 91,043
Number of Atoms: 764,266
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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