XtalOpt: An open-source evolutionary algorithm for crystal structure prediction - Lonie, David C.; Zurek, Eva (Computer physics communications, 2011)
Keywords: Computation; Crystal structure; Crystal structures; Evolutionary algorithm; Evolutionary algorithms; Genetic algorithm; Licenses; Operators; Potential energy; Programming languages; Searching; Structure prediction; Summaries; Titanium dioxide; Structure prediction; Crystal structures; Genetic algorithm; Titanium dioxide; Evolutionary algorithm