Add NMD-18 readme file
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README.md
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---
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configs:
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- config_name: default
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data_files: "main/*.parquet"
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license: cc0-1.0
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tags:
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- molecular dynamics
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- mlip
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- interatomic potential
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pretty_name: NMD-18
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---
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# Dataset
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NMD-18
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### Description
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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.
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<br>Additional details stored in dataset columns prepended with "dataset_".
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### Dataset authors
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Christopher Sutton, Luca M. Ghiringhelli, Takenori Yamamoto, Yury Lysogorskiy, Lars Blumenthal, Thomas Hammerschmidt, Jacek R. Golebiowski, Xiangyue Liu, Angelo Ziletti, Matthias Scheffler
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### Publication
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https://doi.org/10.1038/s41524-019-0239-3
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### Original data link
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https://qmml.org/datasets.html
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### License
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CC0-1.0
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### Number of unique molecular configurations
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3000
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### Number of atoms
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185070
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### Elements included
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Al, Ga, In, O
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### Properties included
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formation energy, atomic forces, electronic band gap, cauchy stress
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