--- 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 --- ###
Cite this dataset 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
#### 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
# 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
# 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).
#### 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)