Dataset
JARVIS_CFID_OQMD
Species content of dataset
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Name :
JARVIS_CFID_OQMD
Extended ID :
ColabFit ID :
Files :
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.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
459,943
Num. Atoms :
2,365,987
Downloads :
127
Calculated Property Types :
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%)
Methods :
DFT-PBE
Software :
VASP
Publication Link :
Data Source Link :
Other Links :
Configuration Sets by Name :
Configuration Sets by ID :
Name: JARVIS_CFID_OQMD
Extended ID: JARVIS_CFID_OQMD__Kirklin-Saal-Meredig-Thompson-Doak-Aykol-Ruhl-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
Calculated Property Types:
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%)
Methods:
DFT-PBE
Software:
VASP
Number of Configurations: 459,943
Number of Atoms: 2,365,987
Publication Link: https://doi.org/10.1038/npjcompumats.2015.10
Data Source Link: https://ndownloader.figshare.com/files/24981170
Other Links:
https://jarvis.nist.gov/
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