Dataset
OMat24_train_rattled_300
Species content of dataset
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Name :
OMat24_train_rattled_300
Extended ID :
ColabFit ID :
Files :
Description :
The rattled-300 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 :
10.60732/444965da
https://commons.datacite.org/doi.org/10.60732/444965da
https://doi.datacite.org/dois/10.60732%2F444965da
https://doi.org/10.60732/444965da
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 rattled 300." ColabFit, 2025. https://doi.org/10.60732/444965da.
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 :
6,319,089
Num. Atoms :
89,791,992
Downloads :
11
Calculated Property Types :
atomic_forces
cauchy_stress
energy
Elements :
Ac (2.03%)
Ag (1.59%)
Al (1.6%)
Ar (0.0%)
As (1.42%)
Au (1.83%)
B (0.73%)
Ba (2.82%)
Be (1.72%)
Bi (1.09%)
Br (1.91%)
C (0.74%)
Ca (3.06%)
Cd (2.22%)
Ce (0.96%)
Cl (1.96%)
Co (1.23%)
Cr (1.0%)
Cs (1.9%)
Cu (1.92%)
Dy (1.45%)
Er (0.76%)
Eu (0.15%)
F (1.51%)
Fe (1.47%)
Ga (1.56%)
Gd (0.1%)
Ge (1.12%)
H (1.35%)
He (0.0%)
Hf (1.47%)
Hg (2.27%)
Ho (1.74%)
I (1.39%)
In (2.45%)
Ir (1.45%)
K (3.52%)
Kr (0.0%)
La (4.33%)
Li (0.36%)
Lu (0.09%)
Mg (0.93%)
Mn (0.43%)
Mo (0.89%)
N (1.36%)
Na (0.39%)
Nb (0.28%)
Nd (0.47%)
Ni (1.29%)
Np (0.1%)
O (3.65%)
Os (0.98%)
P (1.31%)
Pa (0.18%)
Pb (1.45%)
Pd (1.59%)
Pm (0.51%)
Pr (0.5%)
Pt (1.56%)
Pu (0.22%)
Rb (0.31%)
Re (0.73%)
Rh (1.48%)
Ru (1.06%)
S (1.88%)
Sb (1.27%)
Sc (0.76%)
Se (2.23%)
Si (1.1%)
Sm (0.44%)
Sn (0.99%)
Sr (0.31%)
Ta (0.4%)
Tb (0.32%)
Tc (0.82%)
Te (1.85%)
Th (0.3%)
Ti (0.27%)
Tl (1.16%)
Tm (0.59%)
U (0.11%)
V (0.29%)
W (0.83%)
Xe (0.0%)
Y (0.62%)
Yb (0.0%)
Zn (1.03%)
Zr (0.48%)
Methods :
DFT-PBE+U
Software :
VASP
Publication Link :
Data Source Link :
Other Links :
Configuration Sets by Name :
Configuration Sets by ID :
Name: OMat24_train_rattled_300
Extended ID: OMat24_train_rattled_300__Barroso-Luque-Shuaibi-Fu-Wood-Dzamba-Gao-Rizvi-Zitnick-Ulissi__DS_jcodhqs0atqm_0
Description: The rattled-300 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: 10.60732/444965da
Calculated Property Types:
atomic_forces
cauchy_stress
energy
Elements:
Ac (2.03%)
Ag (1.59%)
Al (1.6%)
Ar (0.0%)
As (1.42%)
Au (1.83%)
B (0.73%)
Ba (2.82%)
Be (1.72%)
Bi (1.09%)
Br (1.91%)
C (0.74%)
Ca (3.06%)
Cd (2.22%)
Ce (0.96%)
Cl (1.96%)
Co (1.23%)
Cr (1.0%)
Cs (1.9%)
Cu (1.92%)
Dy (1.45%)
Er (0.76%)
Eu (0.15%)
F (1.51%)
Fe (1.47%)
Ga (1.56%)
Gd (0.1%)
Ge (1.12%)
H (1.35%)
He (0.0%)
Hf (1.47%)
Hg (2.27%)
Ho (1.74%)
I (1.39%)
In (2.45%)
Ir (1.45%)
K (3.52%)
Kr (0.0%)
La (4.33%)
Li (0.36%)
Lu (0.09%)
Mg (0.93%)
Mn (0.43%)
Mo (0.89%)
N (1.36%)
Na (0.39%)
Nb (0.28%)
Nd (0.47%)
Ni (1.29%)
Np (0.1%)
O (3.65%)
Os (0.98%)
P (1.31%)
Pa (0.18%)
Pb (1.45%)
Pd (1.59%)
Pm (0.51%)
Pr (0.5%)
Pt (1.56%)
Pu (0.22%)
Rb (0.31%)
Re (0.73%)
Rh (1.48%)
Ru (1.06%)
S (1.88%)
Sb (1.27%)
Sc (0.76%)
Se (2.23%)
Si (1.1%)
Sm (0.44%)
Sn (0.99%)
Sr (0.31%)
Ta (0.4%)
Tb (0.32%)
Tc (0.82%)
Te (1.85%)
Th (0.3%)
Ti (0.27%)
Tl (1.16%)
Tm (0.59%)
U (0.11%)
V (0.29%)
W (0.83%)
Xe (0.0%)
Y (0.62%)
Yb (0.0%)
Zn (1.03%)
Zr (0.48%)
Methods:
DFT-PBE+U
Software:
VASP
Number of Configurations: 6,319,089
Number of Atoms: 89,791,992
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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