Dataset

NMD-18


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Name :
NMD-18
Authors :
Christopher Sutton, Luca M. Ghiringhelli, Takenori Yamamoto, Yury Lysogorskiy, Lars Blumenthal, Thomas Hammerschmidt, Jacek R. Golebiowski, Xiangyue Liu, Angelo Ziletti, Matthias Scheffler
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.
DOI :
https://doi.org/10.60732/e4af85f8 https://commons.datacite.org/doi.org/10.60732/e4af85f8
Cite As :
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.
ColabFit ID :
DS_of1clsgf4nab_0
Extended ID :
NMD-18__Sutton-Ghiringhelli-Yamamoto-Lysogorskiy-Blumenthal-Hammerschmidt-Golebiowski-Liu-Ziletti-Scheffler__DS_of1clsgf4nab_0
Date Added :
2023-04-24
License :
CC0-1.0
Downloads :
37
Num. Configurations :
3,000
Num. Atoms :
185,070
Calculated Property Types :
electronic_band_gap formation_energy
Elements :
Al (14.88%) Ga (12.31%) In (12.81%) O (60.0%)
Methods :
DFT-PBE
Software :
FHI-aims
Publication Link :
https://doi.org/10.1038/s41524-019-0239-3
Data Source Link :
https://qmml.org/datasets.html
Spec File :
colabfitspec.json
Configuration Sets by Name :
Configuration Sets by ID :
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