Dataset
OMat24_train_rattled_300
Download Original Data Files
10.6 GB
Species content of dataset
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 :
0
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
No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.