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XtalOpt: an open-source evolutionary algorithm for crystal structure prediction. (English) Zbl 1219.82014
Summary: 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 potential energy surface of the system in question, while simultaneously zooming in on the most promising regions. A continuous workflow, which makes better use of computational resources as compared to traditional generation based algorithms, is employed. Various parameters in XtalOpt are optimized using a novel benchmarking scheme. XtalOpt is available under the GNU Public License, has been interfaced with various codes commonly used to study extended systems, and has an easy to use, intuitive graphical interface.
MSC:
82-04 Software, source code, etc. for problems pertaining to statistical mechanics
82-08 Computational methods (statistical mechanics) (MSC2010)
68T05 Learning and adaptive systems in artificial intelligence
82D25 Statistical mechanical studies of crystals
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