Datasets:

colabfit
/

JARVIS_OQMD_no_CFID

configs:
  - config_name: default
    data_files: co/*.parquet
  - config_name: info
    data_files: ds.parquet
license: unknown
tags:
  - molecular dynamics
  - mlip
  - interatomic potential
pretty_name: JARVIS OQMD no CFID

Cite this dataset
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

This dataset has been curated and formatted for the ColabFit Exchange

This dataset is also available on the ColabFit Exchange:

https://materials.colabfit.org/id/DS_untxw8nljf92_0

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Dataset Name

JARVIS OQMD no CFID

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.

Dataset authors

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

Publication

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

Original data link

https://ndownloader.figshare.com/files/26790182

License

unknown

Number of unique molecular configurations

811368

Number of atoms

5015282

Elements included

Ac, Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl, Co, Cr, Cs, Cu, Dy, Er, Eu, F, Fe, Ga, Gd, Ge, H, He, Hf, Hg, Ho, I, In, Ir, K, Kr, La, Li, Lu, Mg, Mn, Mo, N, Na, Nb, Nd, Ne, Ni, Np, O, Os, P, Pa, Pb, Pd, Pm, Pr, Pt, Pu, Rb, Re, Rh, Ru, S, Sb, Sc, Se, Si, Sm, Sn, Sr, Ta, Tb, Tc, Te, Th, Ti, Tl, Tm, U, V, W, Xe, Y, Yb, Zn, Zr

Properties included

formation energy, electronic band gap

Usage

ds.parquet : Aggregated dataset information.
co/ directory: Configuration rows each include a structure, calculated properties, and metadata.
cs/ directory : Configuration sets are subsets of configurations grouped by some common characteristic. If cs/ does not exist, no configurations sets have been defined for this dataset.
cs_co_map/ directory : The mapping of configurations to configuration sets (if defined).

Cite this dataset 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