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DOE OSTI · 1763902

The XtalOpt Evolutionary Algorithm for Crystal Structure Prediction

Falls, Zackary·Avery, Patrick·Wang, Xiaoyu·Hilleke, Katerina P.·Zurek, Eva
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Abstract

Significant progress has been made in the field of a priori crystal structure prediction, with a number of recent remarkable success stories. Herein, we briefly outline the methods that have been developed for finding the global minimum structure and interesting local minima without the need for experimental information. Focus is placed on describing the XTALOPT evolutionary algorithm (EA) developed in our group towards this end. XTALOPT is published under well-known open-source licenses, and the EA searches can be analyzed via the AVOGADRO chemical editor and visualizer. We describe new algorithmic developments that have made it possible to predict the structures of ever-more complex crystalline lattices. Benchmark tests, which clearly illustrate how the new developments improve the success rate and accelerate the discovery of the global minimum structure, are carried out. Lastly, we describe how XTALOPT has been employed to predict novel ternary hydrides that have the propensity for high-temperature superconductivity under pressure.

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRYAlgorithmsChemical structureCrystal structureCrystalsMathematical methods

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Falls, Zackary, Avery, Patrick, Wang, Xiaoyu, Hilleke, Katerina P., Zurek, Eva. 2020-12-02. The XtalOpt Evolutionary Algorithm for Crystal Structure Prediction. https://doi.org/10.1021/acs.jpcc.0c09531

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