Dataset

JARVIS_CFID_OQMD


Download Dataset XYZ files Download Dataset Parquet files

Name JARVIS_CFID_OQMD
Extended ID JARVIS_CFID_OQMD__Kirklin-Saal-Meredig-Thompson-Doak-Aykol-Rühl-Wolverton__DS_u8strp7hm0cy_0
Description The JARVIS_CFID_OQMD dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contains configurations from the Open Quantum Materials Database (OQMD), created to hold information about the electronic structure and stability of organic materials for the purpose of aiding in materials discovery. Calculations were performed at the DFT level of theory, using the PAW-PBE functional implemented by VASP. This dataset also includes classical force-field inspired descriptors (CFID) for each configuration. JARVIS is a set of tools and collected datasets built to meet current materials design challenges.
Authors Scott Kirklin
James E Saal
Bryce Meredig
Alex Thompson
Jeff W Doak
Muratahan Aykol
Stephan Rühl
Chris Wolverton
DOI 10.60732/967596c1
https://commons.datacite.org/doi.org/10.60732/967596c1
https://doi.datacite.org/dois/10.60732%2F967596c1
https://doi.org/10.60732/967596c1

Cite as: Kirklin, S., Saal, J. E., Meredig, B., Thompson, A., Doak, J. W., Aykol, M., Rühl, S., and Wolverton, C. "JARVIS CFID OQMD." ColabFit, 2023. https://doi.org/10.60732/967596c1.
For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types atomic_forces
cauchy_stress
formation_energy
Elements Ac (0.89%)
Ag (1.06%)
Al (1.43%)
Ar (0.0%)
As (1.26%)
Au (1.0%)
B (1.49%)
Ba (1.22%)
Be (0.94%)
Bi (1.06%)
Br (0.3%)
C (0.52%)
Ca (1.13%)
Cd (1.05%)
Ce (1.05%)
Cl (0.65%)
Co (1.3%)
Cr (1.03%)
Cs (1.12%)
Cu (1.32%)
Dy (0.99%)
Er (0.99%)
Eu (1.01%)
F (0.96%)
Fe (1.29%)
Ga (1.17%)
Gd (1.0%)
Ge (1.32%)
H (1.18%)
He (0.0%)
Hf (0.97%)
Hg (1.0%)
Ho (0.97%)
I (0.42%)
In (1.1%)
Ir (0.98%)
K (1.24%)
Kr (0.0%)
La (1.09%)
Li (1.78%)
Lu (0.93%)
Mg (2.79%)
Mn (1.19%)
Mo (1.04%)
N (0.59%)
Na (1.21%)
Nb (1.04%)
Nd (1.0%)
Ne (0.0%)
Ni (1.44%)
Np (0.87%)
O (11.67%)
Os (0.92%)
P (0.58%)
Pa (0.86%)
Pb (1.07%)
Pd (1.08%)
Pm (0.87%)
Pr (1.0%)
Pt (1.02%)
Pu (0.89%)
Rb (1.08%)
Re (0.92%)
Rh (1.02%)
Ru (1.0%)
S (1.24%)
Sb (1.14%)
Sc (0.99%)
Se (0.74%)
Si (1.47%)
Sm (0.98%)
Sn (1.21%)
Sr (1.12%)
Ta (0.95%)
Tb (0.92%)
Tc (0.83%)
Te (1.22%)
Th (0.85%)
Ti (1.45%)
Tl (0.96%)
Tm (0.89%)
U (0.91%)
V (1.01%)
W (0.91%)
Xe (0.0%)
Y (0.95%)
Yb (0.94%)
Zn (1.56%)
Zr (1.4%)
Number of Configurations 459,991
Number of Atoms 2,366,255
Links https://ndownloader.figshare.com/files/24981170
https://doi.org/10.1038/npjcompumats.2015.10
https://jarvis.nist.gov/
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Calculated Properties
ColabFit ID DS_u8strp7hm0cy_0
Files colabfitspec.json

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.