Datasetpublic

colabfit/JARVIS_C2DB

Cite this dataset Haastrup, S., Strange, M., Pandey, M., Deilmann, T., Schmidt, P. S., Hinsche, N. F., Gjerding, M. N., Torelli, D., Larsen, P. M., Riis-Jensen, A. C., Gath, J., Jacobsen, K. W., Mortensen, J. J., Olsen, T., and Thygesen, K. S. JARVIS C2DB. ColabFit, 2023. https://doi.org/10.60732/37c26dae This dataset has been curated and formatted for the ColabFit Exchange This dataset is also available on the ColabFit Exchange:… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/JARVIS_C2DB.

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Dataset Card

<details><summary>Cite this dataset </summary>Haastrup, S., Strange, M., Pandey, M., Deilmann, T., Schmidt, P. S., Hinsche, N. F., Gjerding, M. N., Torelli, D., Larsen, P. M., Riis-Jensen, A. C., Gath, J., Jacobsen, K. W., Mortensen, J. J., Olsen, T., and Thygesen, K. S. JARVIS C2DB. ColabFit, 2023. https://doi.org/10.60732/37c26dae</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/DS8hgxhsfkcfa70

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

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

Dataset Name

JARVIS C2DB

Description

The JARVIS-C2DB dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This subset contains configurations from the Computational 2D Database (C2DB), which contains a variety of properties for 2-dimensional materials across more than 30 differentcrystal structures. JARVIS is a set of tools and datasets built to meet current materials design challenges.

Dataset authors

Sten Haastrup, Mikkel Strange, Mohnish Pandey, Thorsten Deilmann, Per S Schmidt, Nicki F Hinsche, Morten N Gjerding, Daniele Torelli, Peter M Larsen, Anders C Riis-Jensen, Jakob Gath, Karsten W Jacobsen, Jens Jørgen Mortensen, Thomas Olsen, Kristian S Thygesen

Publication

https://doi.org/10.1088/2053-1583/aacfc1

Original data link

https://ndownloader.figshare.com/files/28682010

License

CC-BY-4.0

Number of unique molecular configurations

3520

Number of atoms

17990

Elements included

Ag, Al, As, Au, B, Ba, Bi, Br, C, Ca, Cd, Cl, Co, Cr, Cs, Cu, F, Fe, Ga, Ge, H, Hf, Hg, I, In, Ir, K, 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, Te, Ti, Tl, V, W, Y, Zn, Zr

Properties included

energy, electronic band gap <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>