Dataset
OMat24_train_aimd_from_PBE_1000_npt
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23.4 GB
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16.1 GB
Species content of dataset
Name :
OMat24_train_aimd_from_PBE_1000_npt
Extended ID :
ColabFit ID :
Files :
Description :
The aimd-from-PBE-1000-npt 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 :
10.60732/25f16f85
https://commons.datacite.org/doi.org/10.60732/25f16f85
https://doi.datacite.org/dois/10.60732%2F25f16f85
https://doi.org/10.60732/25f16f85
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 aimd from PBE 1000 npt." ColabFit, 2025. https://doi.org/10.60732/25f16f85.
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 :
21,269,486
Num. Atoms :
179,930,890
Downloads :
0
Calculated Property Types :
atomic_forces
cauchy_stress
energy
Elements :
Ac (1.37%)
Ag (1.55%)
Al (1.42%)
Ar (0.0%)
As (1.12%)
Au (1.69%)
B (0.72%)
Ba (1.43%)
Be (0.78%)
Bi (0.96%)
Br (1.71%)
C (0.74%)
Ca (1.22%)
Cd (1.69%)
Ce (0.74%)
Cl (1.85%)
Co (1.13%)
Cr (0.69%)
Cs (1.09%)
Cu (1.49%)
Dy (1.53%)
Er (1.44%)
Eu (0.1%)
F (1.78%)
Fe (0.92%)
Ga (1.62%)
Gd (0.13%)
Ge (1.11%)
H (1.51%)
He (0.0%)
Hf (0.84%)
Hg (1.77%)
Ho (1.5%)
I (1.35%)
In (1.8%)
Ir (1.08%)
K (1.63%)
Kr (0.0%)
La (1.97%)
Li (1.37%)
Lu (0.1%)
Mg (1.46%)
Mn (0.7%)
Mo (0.63%)
N (1.51%)
Na (0.97%)
Nb (0.46%)
Nd (1.26%)
Ne (0.0%)
Ni (1.49%)
Np (0.19%)
O (5.45%)
Os (0.69%)
P (1.2%)
Pa (0.38%)
Pb (1.26%)
Pd (1.97%)
Pm (1.4%)
Pr (1.28%)
Pt (1.61%)
Pu (0.39%)
Rb (0.84%)
Re (0.55%)
Rh (1.43%)
Ru (0.9%)
S (2.26%)
Sb (1.16%)
Sc (1.21%)
Se (2.36%)
Si (1.12%)
Sm (1.24%)
Sn (1.16%)
Sr (0.9%)
Ta (0.57%)
Tb (1.2%)
Tc (0.71%)
Te (1.91%)
Th (0.6%)
Ti (0.61%)
Tl (1.63%)
Tm (1.22%)
U (0.22%)
V (0.54%)
W (0.58%)
Xe (0.0%)
Y (1.48%)
Yb (0.01%)
Zn (1.51%)
Zr (0.84%)
Methods :
DFT-PBE+U
Software :
VASP
Publication Link :
Data Source Link :
Other Links :
Configuration Sets by Name :
Configuration Sets by ID :
Name: OMat24_train_aimd_from_PBE_1000_npt
Extended ID: OMat24_train_aimd_from_PBE_1000_npt__Barroso-Luque-Shuaibi-Fu-Wood-Dzamba-Gao-Rizvi-Zitnick-Ulissi__DS_jqrkc9e7cgmh_0
Description: The aimd-from-PBE-1000-npt 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: 10.60732/25f16f85
Calculated Property Types:
atomic_forces
cauchy_stress
energy
Elements:
Ac (1.37%)
Ag (1.55%)
Al (1.42%)
Ar (0.0%)
As (1.12%)
Au (1.69%)
B (0.72%)
Ba (1.43%)
Be (0.78%)
Bi (0.96%)
Br (1.71%)
C (0.74%)
Ca (1.22%)
Cd (1.69%)
Ce (0.74%)
Cl (1.85%)
Co (1.13%)
Cr (0.69%)
Cs (1.09%)
Cu (1.49%)
Dy (1.53%)
Er (1.44%)
Eu (0.1%)
F (1.78%)
Fe (0.92%)
Ga (1.62%)
Gd (0.13%)
Ge (1.11%)
H (1.51%)
He (0.0%)
Hf (0.84%)
Hg (1.77%)
Ho (1.5%)
I (1.35%)
In (1.8%)
Ir (1.08%)
K (1.63%)
Kr (0.0%)
La (1.97%)
Li (1.37%)
Lu (0.1%)
Mg (1.46%)
Mn (0.7%)
Mo (0.63%)
N (1.51%)
Na (0.97%)
Nb (0.46%)
Nd (1.26%)
Ne (0.0%)
Ni (1.49%)
Np (0.19%)
O (5.45%)
Os (0.69%)
P (1.2%)
Pa (0.38%)
Pb (1.26%)
Pd (1.97%)
Pm (1.4%)
Pr (1.28%)
Pt (1.61%)
Pu (0.39%)
Rb (0.84%)
Re (0.55%)
Rh (1.43%)
Ru (0.9%)
S (2.26%)
Sb (1.16%)
Sc (1.21%)
Se (2.36%)
Si (1.12%)
Sm (1.24%)
Sn (1.16%)
Sr (0.9%)
Ta (0.57%)
Tb (1.2%)
Tc (0.71%)
Te (1.91%)
Th (0.6%)
Ti (0.61%)
Tl (1.63%)
Tm (1.22%)
U (0.22%)
V (0.54%)
W (0.58%)
Xe (0.0%)
Y (1.48%)
Yb (0.01%)
Zn (1.51%)
Zr (0.84%)
Methods:
DFT-PBE+U
Software:
VASP
Number of Configurations: 21,269,486
Number of Atoms: 179,930,890
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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