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).

ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:

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Total file size:

418 MB

Collection including colabfit/JARVIS_QE_TB

JARVIS -- ColabFit

Collection

Datasets from JARVIS in ColabFit format • 33 items • Updated May 13

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

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Dataset Name

Description