XtalOpt  version r9: An open-source evolutionary algorithm for crystal structure prediction

Journal Article · Fri Oct 23 00:00:00 EDT 2015 · Computer Physics Communications

DOI:https://doi.org/10.1016/j.cpc.2015.09.018· OSTI ID:1379185

Falls, Zackary ^[1]; Lonie, David C. ^[2]; Avery, Patrick ^[3]; Shamp, Andrew ^[3]; Zurek, Eva ^[3]

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1. State Univ. of New York (SUNY), Buffalo, NY (United States). Dept. of Chemistry; Carnegie Institution of Washington
2. Kitware Inc., Clifton Park, NY (United States)
3. State Univ. of New York (SUNY), Buffalo, NY (United States). Dept. of Chemistry

This is a new version of XtalOpt, an evolutionary algorithm for crystal structure prediction available for download from the CPC library or the XtalOpt website, http://xtalopt.github.io. XtalOpt is published under the Gnu Public License (GPL), which is an open source license that is recognized by the Open Source Initiative. We have detailed the new version incorporates many bug-fixes and new features here and predict the crystal structure of a system from its stoichiometry alone, using evolutionary algorithms.

• Research Organization: Carnegie Inst. of Washington, Argonne, IL (United States)
• Sponsoring Organization: USDOE National Nuclear Security Administration (NNSA)
• Grant/Contract Number: NA0002006
• OSTI ID: 1379185
• Alternate ID(s): OSTI ID: 1459704
• Journal Information: Computer Physics Communications, Journal Name: Computer Physics Communications Journal Issue: C Vol. 199; ISSN 0010-4655
• Publisher: Elsevier
• Country of Publication: United States
• Language: English

Related Subjects

97 MATHEMATICS AND COMPUTING
Crystal structures
Evolutionary algorithm
Genetic algorithm
Structure prediction