Datasetpublic

colabfit/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 Visit the ColabFit Exchange to search additional datasets by author, description, element content and more. https://materials.colabfit.org… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/JARVIS_QE_TB.

sourceHugging Facecc-by-4.0updated 1y agoView on Hugging Face

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Dataset Card

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

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/DSe471qdt7c6db0

Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.

https://materials.colabfit.org <br><hr>

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 <br> <hr>

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). <br>