| | --- |
| | configs: |
| | - config_name: default |
| | data_files: "co/*.parquet" |
| | - config_name: info |
| | data_files: "ds.parquet" |
| | license: cc0-1.0 |
| | tags: |
| | - molecular dynamics |
| | - mlip |
| | - interatomic potential |
| | pretty_name: NMD-18 |
| | --- |
| | ### <details><summary>Cite this dataset </summary>Sutton, C., Ghiringhelli, L. M., Yamamoto, T., Lysogorskiy, Y., Blumenthal, L., Hammerschmidt, T., Golebiowski, J. R., Liu, X., Ziletti, A., and Scheffler, M. _NMD-18_. ColabFit, 2023. https://doi.org/10.60732/e4af85f8</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_of1clsgf4nab_0 |
| | #### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more. |
| | https://materials.colabfit.org |
| | <br><hr> |
| | # Dataset Name |
| | NMD-18 |
| | ### Description |
| | 3,000 Al-Ga-In sesquioxides with energies and band gaps. Relaxed and Vegard's Law geometries with formation energy and band gaps at DFT-PBE level of theory of (Alx-Gay-Inz)2O3 oxides, x+y+z=1. Contains all structures from the NOMAD 2018 Kaggle challenge training and leaderboard data. The formation energy and bandgap energy were computed by using the PBE exchange-correlation DFT functional with the all-electron electronic structure code FHI-aims with tight setting. |
| | ### Dataset authors |
| | Christopher Sutton, Luca M. Ghiringhelli, Takenori Yamamoto, Yury Lysogorskiy, Lars Blumenthal, Thomas Hammerschmidt, Jacek R. Golebiowski, Xiangyue Liu, Angelo Ziletti, Matthias Scheffler |
| | ### Publication |
| | https://doi.org/10.1038/s41524-019-0239-3 |
| | ### Original data link |
| | https://qmml.org/datasets.html |
| | ### License |
| | CC0-1.0 |
| | ### Number of unique molecular configurations |
| | 3000 |
| | ### Number of atoms |
| | 185070 |
| | ### Elements included |
| | Al, Ga, In, O |
| | ### 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) |
| |
|
