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OQMD: The Open Quantum Materials Database

  • 公開度：3 ★★★
  • ドキュメント充実度：2 ★★☆

A database for thermodynamic properties and crystal structures calculated based on the density functional theory by a research group in Northwestern University. OQMD provides over one million data generated by using not only experimental crystal structures provided by ICSD but also those obtained by calculations. Users can search data in OQMD by using Python API.

基本情報
Last Update:2023/08/30

公式サイト

http://oqmd.org

ライセンス

CC-BY 4.0

開発者

Chris Wolverton’s group (Northwestern University)
求められる物理量
  • Formation energy
  • Band gap
関連アプリ
文献

Please cite the following references when you use the OQMD.

1. Saal, J. E., Kirklin, S., Aykol, M., Meredig, B., and Wolverton, C. “Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD)”, JOM 65, 1501-1509 (2013).

2. Kirklin, S., Saal, J.E., Meredig, B., Thompson, A., Doak, J.W., Aykol, M., Rühl, S. and Wolverton, C. “The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies”, npj Comput. Mater. 1, 15010 (2015).
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