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Lonie, David C.

Publications and source records attributed to Lonie, David C..

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

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.

97 MATHEMATICS AND COMPUTING↗