Name: JARVIS CFID OQMD
License: NIST-PD

Dataset

JARVIS_CFID_OQMD

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Download Dataset Parquet Files 3.3 GB

Download Dataset XYZ Files 50.9 MB

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Species content of dataset

Name :

JARVIS_CFID_OQMD

Authors :

Scott Kirklin, James E Saal, Bryce Meredig, Alex Thompson, Jeff W Doak, Muratahan Aykol, Stephan Rühl, Chris Wolverton

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.

DOI :

https://doi.org/10.60732/967596c1 https://commons.datacite.org/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.

ColabFit ID :

DS_u8strp7hm0cy_0

Extended ID :

JARVIS_CFID_OQMD__Kirklin-Saal-Meredig-Thompson-Doak-Aykol-Ruhl-Wolverton__DS_u8strp7hm0cy_0

Date Added :

2023-08-30

License :

NIST-PD

Downloads :

172

Num. Configurations :

459,943

Num. Atoms :

2,365,987

Calculated Property Types :

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 :

https://doi.org/10.1038/npjcompumats.2015.10

Data Source Link :

https://ndownloader.figshare.com/files/24981170

Other Links :

https://jarvis.nist.gov/

Spec File :

colabfitspec.json

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: 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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