Datasets:

colabfit
/

JARVIS_QE_TB

configs:
  - config_name: default
    data_files: co/*.parquet
  - config_name: info
    data_files: ds.parquet
license: cc-by-4.0
tags:
  - molecular dynamics
  - mlip
  - interatomic potential
pretty_name: JARVIS QE TB

Cite this dataset
Garrity, K. F., and Choudhary, K. JARVIS QE TB. ColabFit, 2023. https://doi.org/10.60732/9e9e5b29

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_e471qdt7c6db_0

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Dataset Name

JARVIS QE TB

Description

The QE-TB dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This subset contains configurations generated in Quantum ESPRESSO. JARVIS is a set of tools and datasets built to meet current materials design challenges.

Dataset authors

Kevin F. Garrity, Kamal Choudhary

Publication

https://doi.org/10.1103/PhysRevMaterials.7.044603

Original data link

https://ndownloader.figshare.com/files/29070555

License

CC-BY-4.0

Number of unique molecular configurations

829576

Number of atoms

2578920

Elements included

Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Cl, Co, Cr, Cs, Cu, F, Fe, Ga, Ge, H, Hf, Hg, I, In, Ir, K, La, Li, Mg, Mn, Mo, N, Na, Nb, Ni, O, Os, P, Pb, Pd, Pt, Rb, Re, Rh, Ru, S, Sb, Sc, Se, Si, Sn, Sr, Ta, Tc, Te, Ti, Tl, V, W, Y, Zn, Zr

Properties included

energy, formation energy, atomic forces, electronic band gap, cauchy stress

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 Garrity, K. F., and Choudhary, K. JARVIS QE TB. ColabFit, 2023. https://doi.org/10.60732/9e9e5b29