| --- |
| 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 C2DB |
| --- |
| ### <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/DS_8hgxhsfkcfa7_0 |
| #### 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> |
| #### ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files: |
| - [Parquet parsing: example code](https://materials.colabfit.org/docs/how_to_use_parquet) |
| - [Dataset info schema](https://materials.colabfit.org/docs/dataset_schema) |
| - [Configuration schema](https://materials.colabfit.org/docs/configuration_schema) |
| - [Configuration set schema](https://materials.colabfit.org/docs/configuration_set_schema) |
| - [Configuration set to configuration mapping schema](https://materials.colabfit.org/docs/cs_co_mapping_schema) |
|
|
