XtalOpt version r11: An open–source evolutionary algorithm for crystal structure prediction

Published: 6 November 2017| Version 2 | DOI: 10.17632/jt5pvnnm39.2
Contributors:
Patrick Avery, Zackary Falls, Eva Zurek

Description

Version 11 of XtalOpt, an evolutionary algorithm for crystal structure prediction, has now been made available for download from the CPC library or the XtalOpt website, http://xtalopt.github.io. Whereas the previous versions of XtalOpt were published under the Gnu Public License (GPL), the current version is made available under the 3-Clause BSD License, which is an open source license that is recognized by the Open Source Initiative. Importantly, the new version can be executed via a command line interface (i.e., it does not require the use of a Graphical User Interface). Moreover, the new version is written as a stand-alone program, rather than an extension to Avogadro.

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Categories

Computational Physics, Genetic Algorithm, Crystal Structure

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