Dataset
JARVIS_OQMD_no_CFID
Species content of dataset
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Name :
JARVIS_OQMD_no_CFID
Extended ID :
ColabFit ID :
Files :
Description :
The JARVIS_OQMD_no_CFID 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. 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 :
10.60732/82cb32aa
https://commons.datacite.org/doi.org/10.60732/82cb32aa
https://doi.datacite.org/dois/10.60732%2F82cb32aa
https://doi.org/10.60732/82cb32aa
Cite as: Kirklin, S., Saal, J. E., Meredig, B., Thompson, A., Doak, J. W., Aykol, M., Rühl, S., and Wolverton, C. "JARVIS OQMD no CFID." ColabFit, 2023. https://doi.org/10.60732/82cb32aa.
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 :
811,368
Num. Atoms :
5,015,282
Downloads :
128
Calculated Property Types :
cauchy_stress
electronic_band_gap
formation_energy
Elements :
Ac (0.5%)
Ag (1.14%)
Al (1.47%)
Ar (0.0%)
As (1.7%)
Au (1.13%)
B (1.94%)
Ba (1.11%)
Be (1.11%)
Bi (1.11%)
Br (0.48%)
C (0.55%)
Ca (1.0%)
Cd (1.06%)
Ce (0.66%)
Cl (0.9%)
Co (1.59%)
Cr (1.28%)
Cs (0.78%)
Cu (1.87%)
Dy (0.61%)
Er (0.64%)
Eu (0.63%)
F (1.48%)
Fe (1.62%)
Ga (1.24%)
Gd (0.7%)
Ge (1.4%)
H (1.3%)
He (0.0%)
Hf (0.94%)
Hg (0.97%)
Ho (0.63%)
I (0.45%)
In (1.13%)
Ir (1.01%)
K (1.01%)
Kr (0.0%)
La (0.73%)
Li (1.89%)
Lu (0.79%)
Mg (2.12%)
Mn (1.51%)
Mo (0.94%)
N (1.7%)
Na (1.12%)
Nb (0.93%)
Nd (0.61%)
Ne (0.0%)
Ni (1.66%)
Np (0.41%)
O (12.63%)
Os (0.82%)
P (1.17%)
Pa (0.46%)
Pb (1.06%)
Pd (1.23%)
Pm (0.49%)
Pr (0.64%)
Pt (1.05%)
Pu (0.44%)
Rb (0.88%)
Re (0.79%)
Rh (1.14%)
Ru (0.98%)
S (1.96%)
Sb (1.15%)
Sc (1.19%)
Se (1.38%)
Si (1.54%)
Sm (0.63%)
Sn (1.31%)
Sr (1.0%)
Ta (0.87%)
Tb (0.6%)
Tc (0.8%)
Te (1.55%)
Th (0.47%)
Ti (1.43%)
Tl (1.02%)
Tm (0.62%)
U (0.5%)
V (1.14%)
W (0.85%)
Xe (0.01%)
Y (1.02%)
Yb (0.63%)
Zn (1.81%)
Zr (1.2%)
Methods :
DFT-PBE
Software :
VASP
Publication Link :
Data Source Link :
Other Links :
Configuration Sets by Name :
Configuration Sets by ID :
Name: JARVIS_OQMD_no_CFID
Extended ID: JARVIS_OQMD_no_CFID__Kirklin-Saal-Meredig-Thompson-Doak-Aykol-Ruhl-Wolverton__DS_untxw8nljf92_0
Description: The JARVIS_OQMD_no_CFID 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. 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: 10.60732/82cb32aa
Calculated Property Types:
cauchy_stress
electronic_band_gap
formation_energy
Elements:
Ac (0.5%)
Ag (1.14%)
Al (1.47%)
Ar (0.0%)
As (1.7%)
Au (1.13%)
B (1.94%)
Ba (1.11%)
Be (1.11%)
Bi (1.11%)
Br (0.48%)
C (0.55%)
Ca (1.0%)
Cd (1.06%)
Ce (0.66%)
Cl (0.9%)
Co (1.59%)
Cr (1.28%)
Cs (0.78%)
Cu (1.87%)
Dy (0.61%)
Er (0.64%)
Eu (0.63%)
F (1.48%)
Fe (1.62%)
Ga (1.24%)
Gd (0.7%)
Ge (1.4%)
H (1.3%)
He (0.0%)
Hf (0.94%)
Hg (0.97%)
Ho (0.63%)
I (0.45%)
In (1.13%)
Ir (1.01%)
K (1.01%)
Kr (0.0%)
La (0.73%)
Li (1.89%)
Lu (0.79%)
Mg (2.12%)
Mn (1.51%)
Mo (0.94%)
N (1.7%)
Na (1.12%)
Nb (0.93%)
Nd (0.61%)
Ne (0.0%)
Ni (1.66%)
Np (0.41%)
O (12.63%)
Os (0.82%)
P (1.17%)
Pa (0.46%)
Pb (1.06%)
Pd (1.23%)
Pm (0.49%)
Pr (0.64%)
Pt (1.05%)
Pu (0.44%)
Rb (0.88%)
Re (0.79%)
Rh (1.14%)
Ru (0.98%)
S (1.96%)
Sb (1.15%)
Sc (1.19%)
Se (1.38%)
Si (1.54%)
Sm (0.63%)
Sn (1.31%)
Sr (1.0%)
Ta (0.87%)
Tb (0.6%)
Tc (0.8%)
Te (1.55%)
Th (0.47%)
Ti (1.43%)
Tl (1.02%)
Tm (0.62%)
U (0.5%)
V (1.14%)
W (0.85%)
Xe (0.01%)
Y (1.02%)
Yb (0.63%)
Zn (1.81%)
Zr (1.2%)
Methods:
DFT-PBE
Software:
VASP
Number of Configurations: 811,368
Number of Atoms: 5,015,282
Publication Link: https://doi.org/10.1038/npjcompumats.2015.10
Data Source Link: https://ndownloader.figshare.com/files/26790182
Other Links:
https://jarvis.nist.gov/
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