Dataset
OMat24_validation_aimd-from-PBE-1000-npt
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Name :
OMat24_validation_aimd-from-PBE-1000-npt
Extended ID :
ColabFit ID :
Files :
Description :
The val_aimd-from-PBE-1000-npt 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/cdd647d5
https://commons.datacite.org/doi.org/10.60732/cdd647d5
https://doi.datacite.org/dois/10.60732%2Fcdd647d5
https://doi.org/10.60732/cdd647d5
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 aimd-from-PBE-1000-npt." ColabFit, 2025. https://doi.org/10.60732/cdd647d5.
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 :
202,758
Num. Atoms :
1,710,254
Downloads :
53
Calculated Property Types :
atomic_forces
cauchy_stress
energy
Elements :
Ac (1.37%)
Ag (1.58%)
Al (1.35%)
As (1.1%)
Au (1.69%)
B (0.7%)
Ba (1.4%)
Be (0.78%)
Bi (0.99%)
Br (1.63%)
C (0.72%)
Ca (1.21%)
Cd (1.65%)
Ce (0.75%)
Cl (1.91%)
Co (1.18%)
Cr (0.7%)
Cs (1.03%)
Cu (1.47%)
Dy (1.41%)
Er (1.46%)
Eu (0.1%)
F (1.74%)
Fe (0.88%)
Ga (1.69%)
Gd (0.12%)
Ge (1.18%)
H (1.5%)
Hf (0.86%)
Hg (1.76%)
Ho (1.62%)
I (1.3%)
In (1.71%)
Ir (1.04%)
K (1.58%)
Kr (0.0%)
La (2.04%)
Li (1.26%)
Lu (0.11%)
Mg (1.44%)
Mn (0.7%)
Mo (0.64%)
N (1.41%)
Na (1.03%)
Nb (0.52%)
Nd (1.21%)
Ni (1.48%)
Np (0.19%)
O (5.7%)
Os (0.66%)
P (1.21%)
Pa (0.4%)
Pb (1.25%)
Pd (1.95%)
Pm (1.4%)
Pr (1.33%)
Pt (1.62%)
Pu (0.38%)
Rb (0.91%)
Re (0.55%)
Rh (1.5%)
Ru (0.89%)
S (2.4%)
Sb (1.15%)
Sc (1.19%)
Se (2.37%)
Si (1.11%)
Sm (1.22%)
Sn (1.13%)
Sr (0.92%)
Ta (0.54%)
Tb (1.15%)
Tc (0.7%)
Te (1.94%)
Th (0.58%)
Ti (0.64%)
Tl (1.62%)
Tm (1.23%)
U (0.23%)
V (0.51%)
W (0.6%)
Y (1.49%)
Yb (0.0%)
Zn (1.52%)
Zr (0.88%)
Methods :
DFT-PBE+U
Software :
VASP
Publication Link :
Data Source Link :
Other Links :
Configuration Sets by Name :
Configuration Sets by ID :
Name: OMat24_validation_aimd-from-PBE-1000-npt
Extended ID: OMat24_validation_aimd-from-PBE-1000-npt__Barroso-Luque-Shuaibi-Fu-Wood-Dzamba-Gao-Rizvi-Zitnick-Ulissi__DS_qrkr2xiw1wtp_0
Description: The val_aimd-from-PBE-1000-npt 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/cdd647d5
Calculated Property Types:
atomic_forces
cauchy_stress
energy
Elements:
Ac (1.37%)
Ag (1.58%)
Al (1.35%)
As (1.1%)
Au (1.69%)
B (0.7%)
Ba (1.4%)
Be (0.78%)
Bi (0.99%)
Br (1.63%)
C (0.72%)
Ca (1.21%)
Cd (1.65%)
Ce (0.75%)
Cl (1.91%)
Co (1.18%)
Cr (0.7%)
Cs (1.03%)
Cu (1.47%)
Dy (1.41%)
Er (1.46%)
Eu (0.1%)
F (1.74%)
Fe (0.88%)
Ga (1.69%)
Gd (0.12%)
Ge (1.18%)
H (1.5%)
Hf (0.86%)
Hg (1.76%)
Ho (1.62%)
I (1.3%)
In (1.71%)
Ir (1.04%)
K (1.58%)
Kr (0.0%)
La (2.04%)
Li (1.26%)
Lu (0.11%)
Mg (1.44%)
Mn (0.7%)
Mo (0.64%)
N (1.41%)
Na (1.03%)
Nb (0.52%)
Nd (1.21%)
Ni (1.48%)
Np (0.19%)
O (5.7%)
Os (0.66%)
P (1.21%)
Pa (0.4%)
Pb (1.25%)
Pd (1.95%)
Pm (1.4%)
Pr (1.33%)
Pt (1.62%)
Pu (0.38%)
Rb (0.91%)
Re (0.55%)
Rh (1.5%)
Ru (0.89%)
S (2.4%)
Sb (1.15%)
Sc (1.19%)
Se (2.37%)
Si (1.11%)
Sm (1.22%)
Sn (1.13%)
Sr (0.92%)
Ta (0.54%)
Tb (1.15%)
Tc (0.7%)
Te (1.94%)
Th (0.58%)
Ti (0.64%)
Tl (1.62%)
Tm (1.23%)
U (0.23%)
V (0.51%)
W (0.6%)
Y (1.49%)
Yb (0.0%)
Zn (1.52%)
Zr (0.88%)
Methods:
DFT-PBE+U
Software:
VASP
Number of Configurations: 202,758
Number of Atoms: 1,710,254
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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