Datasets:

colabfit
/

NMD-18

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

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https://materials.colabfit.org/id/DS_of1clsgf4nab_0

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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).

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