Dataset
OMat24_validation_aimd-from-PBE-3000-nvt
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Name :
OMat24_validation_aimd-from-PBE-3000-nvt
Extended ID :
ColabFit ID :
Files :
Description :
The val_aimd-from-PBE-3000-nvt 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 :
10.60732/6f64849f
https://commons.datacite.org/doi.org/10.60732/6f64849f
https://doi.datacite.org/dois/10.60732%2F6f64849f
https://doi.org/10.60732/6f64849f
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-3000-nvt." ColabFit, 2025. https://doi.org/10.60732/6f64849f.
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 :
76,478
Num. Atoms :
5,186,115
Downloads :
17
Calculated Property Types :
atomic_forces
cauchy_stress
energy
Elements :
Ac (1.02%)
Ag (1.98%)
Al (2.03%)
As (1.65%)
Au (2.09%)
B (0.92%)
Ba (1.31%)
Be (1.16%)
Bi (1.27%)
Br (1.94%)
C (0.93%)
Ca (1.38%)
Cd (1.99%)
Ce (0.11%)
Cl (1.93%)
Co (0.59%)
Cr (0.43%)
Cs (0.88%)
Cu (1.21%)
Dy (0.99%)
Er (0.9%)
Eu (0.02%)
F (1.34%)
Fe (0.43%)
Ga (1.65%)
Gd (0.02%)
Ge (1.13%)
H (1.34%)
Hf (0.66%)
Hg (2.01%)
Ho (0.93%)
I (1.41%)
In (1.87%)
Ir (1.15%)
K (1.32%)
La (1.35%)
Li (2.3%)
Lu (0.15%)
Mg (2.02%)
Mn (0.56%)
Mo (0.59%)
N (1.36%)
Na (1.3%)
Nb (0.41%)
Nd (1.19%)
Ni (0.88%)
Np (0.07%)
O (3.25%)
Os (0.62%)
P (1.75%)
Pa (0.24%)
Pb (1.63%)
Pd (2.02%)
Pm (1.39%)
Pr (1.18%)
Pt (1.78%)
Pu (0.1%)
Rb (1.02%)
Re (0.48%)
Rh (1.27%)
Ru (0.81%)
S (2.28%)
Sb (1.88%)
Sc (1.19%)
Se (2.74%)
Si (1.71%)
Sm (1.13%)
Sn (1.34%)
Sr (1.2%)
Ta (0.84%)
Tb (1.1%)
Tc (0.72%)
Te (2.36%)
Th (0.58%)
Ti (0.58%)
Tl (2.13%)
Tm (1.13%)
U (0.08%)
V (0.36%)
W (0.64%)
Y (1.4%)
Yb (0.01%)
Zn (1.78%)
Zr (1.1%)
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-3000-nvt
Extended ID: OMat24_validation_aimd-from-PBE-3000-nvt__Barroso-Luque-Shuaibi-Fu-Wood-Dzamba-Gao-Rizvi-Zitnick-Ulissi__DS_4vdrw3cfi4s7_0
Description: The val_aimd-from-PBE-3000-nvt 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: 10.60732/6f64849f
Calculated Property Types:
atomic_forces
cauchy_stress
energy
Elements:
Ac (1.02%)
Ag (1.98%)
Al (2.03%)
As (1.65%)
Au (2.09%)
B (0.92%)
Ba (1.31%)
Be (1.16%)
Bi (1.27%)
Br (1.94%)
C (0.93%)
Ca (1.38%)
Cd (1.99%)
Ce (0.11%)
Cl (1.93%)
Co (0.59%)
Cr (0.43%)
Cs (0.88%)
Cu (1.21%)
Dy (0.99%)
Er (0.9%)
Eu (0.02%)
F (1.34%)
Fe (0.43%)
Ga (1.65%)
Gd (0.02%)
Ge (1.13%)
H (1.34%)
Hf (0.66%)
Hg (2.01%)
Ho (0.93%)
I (1.41%)
In (1.87%)
Ir (1.15%)
K (1.32%)
La (1.35%)
Li (2.3%)
Lu (0.15%)
Mg (2.02%)
Mn (0.56%)
Mo (0.59%)
N (1.36%)
Na (1.3%)
Nb (0.41%)
Nd (1.19%)
Ni (0.88%)
Np (0.07%)
O (3.25%)
Os (0.62%)
P (1.75%)
Pa (0.24%)
Pb (1.63%)
Pd (2.02%)
Pm (1.39%)
Pr (1.18%)
Pt (1.78%)
Pu (0.1%)
Rb (1.02%)
Re (0.48%)
Rh (1.27%)
Ru (0.81%)
S (2.28%)
Sb (1.88%)
Sc (1.19%)
Se (2.74%)
Si (1.71%)
Sm (1.13%)
Sn (1.34%)
Sr (1.2%)
Ta (0.84%)
Tb (1.1%)
Tc (0.72%)
Te (2.36%)
Th (0.58%)
Ti (0.58%)
Tl (2.13%)
Tm (1.13%)
U (0.08%)
V (0.36%)
W (0.64%)
Y (1.4%)
Yb (0.01%)
Zn (1.78%)
Zr (1.1%)
Methods:
DFT-PBE+U
Software:
VASP
Number of Configurations: 76,478
Number of Atoms: 5,186,115
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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