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OQMD: The Open Quantum Materials Database

  • Openness:3 ★★★
  • Document quality: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.

Information
Last Update:2023/08/30

Official site

http://oqmd.org

License

CC-BY 4.0

Core Developers

Chris Wolverton’s group (Northwestern University)
Physical quantities that can be computed
  • Formation energy
  • Band gap
Related App
Document

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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