Dataset
OMat24_validation_rattled_1000
Species content of dataset
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Name :
OMat24_validation_rattled_1000
Extended ID :
ColabFit ID :
Files :
Description :
The rattled-1000 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 :
10.60732/4623b5e6
https://commons.datacite.org/doi.org/10.60732/4623b5e6
https://doi.datacite.org/dois/10.60732%2F4623b5e6
https://doi.org/10.60732/4623b5e6
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." ColabFit, 2025. https://doi.org/10.60732/4623b5e6.
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 :
117,004
Num. Atoms :
1,657,765
Downloads :
38
Calculated Property Types :
atomic_forces
cauchy_stress
energy
Elements :
Ac (1.41%)
Ag (1.76%)
Al (1.78%)
Ar (0.0%)
As (1.38%)
Au (1.76%)
B (0.6%)
Ba (0.99%)
Be (1.04%)
Bi (0.91%)
Br (1.68%)
C (0.71%)
Ca (1.76%)
Cd (1.9%)
Ce (0.63%)
Cl (1.79%)
Co (1.37%)
Cr (0.91%)
Cs (0.92%)
Cu (1.59%)
Dy (1.33%)
Er (1.27%)
Eu (0.11%)
F (1.32%)
Fe (1.1%)
Ga (1.39%)
Gd (0.1%)
Ge (1.11%)
H (1.27%)
Hf (0.75%)
Hg (1.89%)
Ho (1.26%)
I (1.25%)
In (1.79%)
Ir (1.27%)
K (1.67%)
Kr (0.0%)
La (2.26%)
Li (2.28%)
Lu (0.3%)
Mg (2.13%)
Mn (1.22%)
Mo (0.99%)
N (1.31%)
Na (1.34%)
Nb (0.69%)
Nd (1.51%)
Ni (1.6%)
Np (0.24%)
O (3.63%)
Os (1.04%)
P (1.52%)
Pa (0.51%)
Pb (1.43%)
Pd (1.73%)
Pm (1.78%)
Pr (1.5%)
Pt (1.72%)
Pu (0.54%)
Rb (1.07%)
Re (1.02%)
Rh (1.67%)
Ru (1.21%)
S (1.79%)
Sb (1.41%)
Sc (1.42%)
Se (2.06%)
Si (1.24%)
Sm (1.08%)
Sn (1.05%)
Sr (0.32%)
Ta (0.39%)
Tb (0.26%)
Tc (0.83%)
Te (1.67%)
Th (0.39%)
Ti (0.32%)
Tl (1.17%)
Tm (0.73%)
U (0.12%)
V (0.35%)
W (0.85%)
Y (0.83%)
Yb (0.0%)
Zn (1.25%)
Zr (0.46%)
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
Extended ID: OMat24_validation_rattled_1000__Barroso-Luque-Shuaibi-Fu-Wood-Dzamba-Gao-Rizvi-Zitnick-Ulissi__DS_8k237jm1rd3s_0
Description: The rattled-1000 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: 10.60732/4623b5e6
Calculated Property Types:
atomic_forces
cauchy_stress
energy
Elements:
Ac (1.41%)
Ag (1.76%)
Al (1.78%)
Ar (0.0%)
As (1.38%)
Au (1.76%)
B (0.6%)
Ba (0.99%)
Be (1.04%)
Bi (0.91%)
Br (1.68%)
C (0.71%)
Ca (1.76%)
Cd (1.9%)
Ce (0.63%)
Cl (1.79%)
Co (1.37%)
Cr (0.91%)
Cs (0.92%)
Cu (1.59%)
Dy (1.33%)
Er (1.27%)
Eu (0.11%)
F (1.32%)
Fe (1.1%)
Ga (1.39%)
Gd (0.1%)
Ge (1.11%)
H (1.27%)
Hf (0.75%)
Hg (1.89%)
Ho (1.26%)
I (1.25%)
In (1.79%)
Ir (1.27%)
K (1.67%)
Kr (0.0%)
La (2.26%)
Li (2.28%)
Lu (0.3%)
Mg (2.13%)
Mn (1.22%)
Mo (0.99%)
N (1.31%)
Na (1.34%)
Nb (0.69%)
Nd (1.51%)
Ni (1.6%)
Np (0.24%)
O (3.63%)
Os (1.04%)
P (1.52%)
Pa (0.51%)
Pb (1.43%)
Pd (1.73%)
Pm (1.78%)
Pr (1.5%)
Pt (1.72%)
Pu (0.54%)
Rb (1.07%)
Re (1.02%)
Rh (1.67%)
Ru (1.21%)
S (1.79%)
Sb (1.41%)
Sc (1.42%)
Se (2.06%)
Si (1.24%)
Sm (1.08%)
Sn (1.05%)
Sr (0.32%)
Ta (0.39%)
Tb (0.26%)
Tc (0.83%)
Te (1.67%)
Th (0.39%)
Ti (0.32%)
Tl (1.17%)
Tm (0.73%)
U (0.12%)
V (0.35%)
W (0.85%)
Y (0.83%)
Yb (0.0%)
Zn (1.25%)
Zr (0.46%)
Methods:
DFT-PBE+U
Software:
VASP
Number of Configurations: 117,004
Number of Atoms: 1,657,765
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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