Dataset
OMat24_train_aimd_from_PBE_1000_nvt
Species content of dataset
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Name :
OMat24_train_aimd_from_PBE_1000_nvt
Extended ID :
ColabFit ID :
Files :
Description :
The aimd-from-PBE-1000-nvt 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 sub-datasets 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/de0e0690
https://commons.datacite.org/doi.org/10.60732/de0e0690
https://doi.datacite.org/dois/10.60732%2Fde0e0690
https://doi.org/10.60732/de0e0690
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 nvt." ColabFit, 2025. https://doi.org/10.60732/de0e0690.
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 :
20,256,650
Num. Atoms :
169,879,539
Downloads :
81
Calculated Property Types :
atomic_forces
cauchy_stress
energy
Elements :
Ac (0.85%)
Ag (1.56%)
Al (1.45%)
As (1.02%)
Au (1.72%)
B (0.76%)
Ba (0.88%)
Be (0.75%)
Bi (0.9%)
Br (1.56%)
C (0.75%)
Ca (0.96%)
Cd (1.67%)
Ce (0.5%)
Cl (1.71%)
Co (1.12%)
Cr (0.64%)
Cs (0.67%)
Cu (1.44%)
Dy (1.24%)
Er (1.19%)
Eu (0.08%)
F (1.66%)
Fe (0.85%)
Ga (1.62%)
Gd (0.1%)
Ge (1.12%)
H (1.44%)
Hf (0.61%)
Hg (1.75%)
Ho (1.28%)
I (1.13%)
In (1.71%)
Ir (1.11%)
K (0.96%)
Kr (0.0%)
La (1.76%)
Li (1.71%)
Lu (0.12%)
Mg (1.71%)
Mn (0.86%)
Mo (0.71%)
N (1.25%)
Na (1.06%)
Nb (0.56%)
Nd (1.42%)
Ni (1.64%)
Np (0.19%)
O (5.26%)
Os (0.73%)
P (1.15%)
Pa (0.43%)
Pb (1.28%)
Pd (1.97%)
Pm (1.62%)
Pr (1.44%)
Pt (1.64%)
Pu (0.44%)
Rb (0.9%)
Re (0.63%)
Rh (1.52%)
Ru (0.99%)
S (1.93%)
Sb (1.23%)
Sc (1.53%)
Se (2.06%)
Si (1.27%)
Sm (1.47%)
Sn (1.24%)
Sr (1.27%)
Ta (0.78%)
Tb (1.53%)
Tc (0.82%)
Te (1.71%)
Th (0.71%)
Ti (0.91%)
Tl (1.89%)
Tm (1.44%)
U (0.24%)
V (0.73%)
W (0.64%)
Xe (0.0%)
Y (1.89%)
Yb (0.01%)
Zn (1.81%)
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_train_aimd_from_PBE_1000_nvt
Extended ID: OMat24_train_aimd_from_PBE_1000_nvt__Barroso-Luque-Shuaibi-Fu-Wood-Dzamba-Gao-Rizvi-Zitnick-Ulissi__DS_w0ra2olwcy29_0
Description: The aimd-from-PBE-1000-nvt 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 sub-datasets 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/de0e0690
Calculated Property Types:
atomic_forces
cauchy_stress
energy
Elements:
Ac (0.85%)
Ag (1.56%)
Al (1.45%)
As (1.02%)
Au (1.72%)
B (0.76%)
Ba (0.88%)
Be (0.75%)
Bi (0.9%)
Br (1.56%)
C (0.75%)
Ca (0.96%)
Cd (1.67%)
Ce (0.5%)
Cl (1.71%)
Co (1.12%)
Cr (0.64%)
Cs (0.67%)
Cu (1.44%)
Dy (1.24%)
Er (1.19%)
Eu (0.08%)
F (1.66%)
Fe (0.85%)
Ga (1.62%)
Gd (0.1%)
Ge (1.12%)
H (1.44%)
Hf (0.61%)
Hg (1.75%)
Ho (1.28%)
I (1.13%)
In (1.71%)
Ir (1.11%)
K (0.96%)
Kr (0.0%)
La (1.76%)
Li (1.71%)
Lu (0.12%)
Mg (1.71%)
Mn (0.86%)
Mo (0.71%)
N (1.25%)
Na (1.06%)
Nb (0.56%)
Nd (1.42%)
Ni (1.64%)
Np (0.19%)
O (5.26%)
Os (0.73%)
P (1.15%)
Pa (0.43%)
Pb (1.28%)
Pd (1.97%)
Pm (1.62%)
Pr (1.44%)
Pt (1.64%)
Pu (0.44%)
Rb (0.9%)
Re (0.63%)
Rh (1.52%)
Ru (0.99%)
S (1.93%)
Sb (1.23%)
Sc (1.53%)
Se (2.06%)
Si (1.27%)
Sm (1.47%)
Sn (1.24%)
Sr (1.27%)
Ta (0.78%)
Tb (1.53%)
Tc (0.82%)
Te (1.71%)
Th (0.71%)
Ti (0.91%)
Tl (1.89%)
Tm (1.44%)
U (0.24%)
V (0.73%)
W (0.64%)
Xe (0.0%)
Y (1.89%)
Yb (0.01%)
Zn (1.81%)
Zr (1.1%)
Methods:
DFT-PBE+U
Software:
VASP
Number of Configurations: 20,256,650
Number of Atoms: 169,879,539
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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