Datasets:
| configs: | |
| - config_name: default | |
| data_files: "co/*.parquet" | |
| - config_name: info | |
| data_files: "ds.parquet" | |
| license: unknown | |
| tags: | |
| - molecular dynamics | |
| - mlip | |
| - interatomic potential | |
| pretty_name: JARVIS MEGNet | |
| ### <details><summary>Cite this dataset </summary>Chen, C., Ye, W., Zuo, Y., Zheng, C., and Ong, S. P. _JARVIS MEGNet_. ColabFit, 2023. https://doi.org/10.60732/b88c7676</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_9yr94hhj1k33_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 MEGNet | |
| ### Description | |
| The JARVIS-MEGNet dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This subset contains configurations with 3D materials properties from the 2018 version of Materials Project, as used in the training of the MEGNet ML model. JARVIS is a set of tools and datasets built to meet current materials design challenges. | |
| ### Dataset authors | |
| Chi Chen, Weike Ye, Yunxing Zuo, Chen Zheng, Shyue Ping Ong | |
| ### Publication | |
| https://doi.org/10.1021/acs.chemmater.9b01294 | |
| ### Original data link | |
| https://ndownloader.figshare.com/files/26724977 | |
| ### License | |
| unknown | |
| ### Number of unique molecular configurations | |
| 69215 | |
| ### Number of atoms | |
| 2070556 | |
| ### Elements included | |
| Ac, Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl, Co, Cr, Cs, Cu, Dy, Er, Eu, F, Fe, Ga, Gd, Ge, H, He, Hf, Hg, Ho, I, In, Ir, K, Kr, La, Li, Lu, Mg, Mn, Mo, N, Na, Nb, Nd, Ne, Ni, Np, O, Os, P, Pa, Pb, Pd, Pm, Pr, Pt, Pu, Rb, Re, Rh, Ru, S, Sb, Sc, Se, Si, Sm, Sn, Sr, Ta, Tb, Tc, Te, Th, Ti, Tl, Tm, U, V, W, Xe, Y, Yb, Zn, Zr | |
| ### Properties included | |
| formation 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) | |