Dataset
OMat24_validation_aimd-from-PBE-3000-npt
Download Original Data Files
287.0 MB
Download Dataset Parquet Files
201.7 MB
Species content of dataset
Name :
OMat24_validation_aimd-from-PBE-3000-npt
Extended ID :
ColabFit ID :
Files :
Description :
The val_aimd-from-PBE-3000-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 :
10.60732/3b112bfe
https://commons.datacite.org/doi.org/10.60732/3b112bfe
https://doi.datacite.org/dois/10.60732%2F3b112bfe
https://doi.org/10.60732/3b112bfe
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-npt." ColabFit, 2025. https://doi.org/10.60732/3b112bfe.
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 :
59,516
Num. Atoms :
4,036,396
Downloads :
0
Calculated Property Types :
atomic_forces
cauchy_stress
energy
Elements :
Ac (1.29%)
Ag (2.11%)
Al (2.23%)
As (1.7%)
Au (2.09%)
B (0.94%)
Ba (1.74%)
Be (1.33%)
Bi (1.3%)
Br (1.93%)
C (0.95%)
Ca (1.69%)
Cd (2.03%)
Ce (0.14%)
Cl (2.08%)
Co (0.66%)
Cr (0.49%)
Cs (1.19%)
Cu (1.34%)
Dy (1.2%)
Er (1.02%)
Eu (0.01%)
F (1.26%)
Fe (0.44%)
Ga (1.54%)
Gd (0.02%)
Ge (1.19%)
H (1.41%)
Hf (0.85%)
Hg (2.18%)
Ho (1.09%)
I (1.5%)
In (2.05%)
Ir (1.08%)
K (1.74%)
Kr (0.0%)
La (1.73%)
Li (2.95%)
Lu (0.22%)
Mg (2.43%)
Mn (0.66%)
Mo (0.58%)
N (1.31%)
Na (1.63%)
Nb (0.55%)
Nd (1.36%)
Ni (0.89%)
Np (0.1%)
O (3.61%)
Os (0.61%)
P (1.75%)
Pa (0.29%)
Pb (1.45%)
Pd (2.02%)
Pm (1.61%)
Pr (1.3%)
Pt (1.68%)
Pu (0.13%)
Rb (1.27%)
Re (0.51%)
Rh (1.27%)
Ru (0.78%)
S (2.31%)
Sb (1.75%)
Sc (1.32%)
Se (2.62%)
Si (1.72%)
Sm (0.96%)
Sn (1.27%)
Sr (0.28%)
Ta (0.3%)
Tb (0.23%)
Tc (0.58%)
Te (2.31%)
Th (0.29%)
Ti (0.2%)
Tl (1.41%)
Tm (0.62%)
U (0.06%)
V (0.22%)
W (0.59%)
Y (0.69%)
Yb (0.0%)
Zn (1.34%)
Zr (0.38%)
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-npt
Extended ID: OMat24_validation_aimd-from-PBE-3000-npt__Barroso-Luque-Shuaibi-Fu-Wood-Dzamba-Gao-Rizvi-Zitnick-Ulissi__DS_krd83tt1g6wd_0
Description: The val_aimd-from-PBE-3000-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: 10.60732/3b112bfe
Calculated Property Types:
atomic_forces
cauchy_stress
energy
Elements:
Ac (1.29%)
Ag (2.11%)
Al (2.23%)
As (1.7%)
Au (2.09%)
B (0.94%)
Ba (1.74%)
Be (1.33%)
Bi (1.3%)
Br (1.93%)
C (0.95%)
Ca (1.69%)
Cd (2.03%)
Ce (0.14%)
Cl (2.08%)
Co (0.66%)
Cr (0.49%)
Cs (1.19%)
Cu (1.34%)
Dy (1.2%)
Er (1.02%)
Eu (0.01%)
F (1.26%)
Fe (0.44%)
Ga (1.54%)
Gd (0.02%)
Ge (1.19%)
H (1.41%)
Hf (0.85%)
Hg (2.18%)
Ho (1.09%)
I (1.5%)
In (2.05%)
Ir (1.08%)
K (1.74%)
Kr (0.0%)
La (1.73%)
Li (2.95%)
Lu (0.22%)
Mg (2.43%)
Mn (0.66%)
Mo (0.58%)
N (1.31%)
Na (1.63%)
Nb (0.55%)
Nd (1.36%)
Ni (0.89%)
Np (0.1%)
O (3.61%)
Os (0.61%)
P (1.75%)
Pa (0.29%)
Pb (1.45%)
Pd (2.02%)
Pm (1.61%)
Pr (1.3%)
Pt (1.68%)
Pu (0.13%)
Rb (1.27%)
Re (0.51%)
Rh (1.27%)
Ru (0.78%)
S (2.31%)
Sb (1.75%)
Sc (1.32%)
Se (2.62%)
Si (1.72%)
Sm (0.96%)
Sn (1.27%)
Sr (0.28%)
Ta (0.3%)
Tb (0.23%)
Tc (0.58%)
Te (2.31%)
Th (0.29%)
Ti (0.2%)
Tl (1.41%)
Tm (0.62%)
U (0.06%)
V (0.22%)
W (0.59%)
Y (0.69%)
Yb (0.0%)
Zn (1.34%)
Zr (0.38%)
Methods:
DFT-PBE+U
Software:
VASP
Number of Configurations: 59,516
Number of Atoms: 4,036,396
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.