XtalOpt Version r10: An open–source evolutionary algorithm for crystal structure prediction
نویسندگان
چکیده
منابع مشابه
XtalOpt Version r10: An open-source evolutionary algorithm for crystal structure prediction
A new version of XtalOpt, an evolutionary algorithm for crystal structure prediction, is 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. The new version incorporates many bug-fixes and new features, as detailed b...
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The implementation and testing of XtalOpt, an evolutionary algorithm for crystal structure prediction, is outlined. We present our new periodic displacement (ripple) operator which is ideally suited to extended systems. It is demonstrated that hybrid operators, which combine two pure operators, reduce the number of duplicate structures in the search. This allows for better exploration of the po...
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A new version of XtalOpt, a user-friendly GPL-licensed evolutionary algorithm for crystal structure prediction, is available for download from the CPC library or the XtalOpt website, http://xtalopt.openmolecules.net. The new version now supports four external geometry optimization codes (VASP, GULP, PWSCF, and CASTEP), as well as three queuing systems: PBS, SGE, SLURM, and “Local”. The local qu...
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ژورنال
عنوان ژورنال: Computer Physics Communications
سال: 2017
ISSN: 0010-4655
DOI: 10.1016/j.cpc.2017.04.001