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Multi-population evolutionary algorithm SPEA2 for crystal structure determination from X-ray powder diffraction data

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Published under licence by IOP Publishing Ltd
, , Citation A N Zaloga et al 2020 IOP Conf. Ser.: Mater. Sci. Eng. 734 012102 DOI 10.1088/1757-899X/734/1/012102

1757-899X/734/1/012102

Abstract

The problem of determining inorganic crystal structures with a large number of atoms from powder diffraction data is a relevant research task. In order to solve this problem, we made an algorithm of multi-objective optimization based on the SPEA2 approach implemented in a multi-threaded (parallel) version. This algorithm is a development of previously presented variants of single-criterion multi-population GA (MPGA). The article describes the algorithm and the results of applying to test crystal structures.

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10.1088/1757-899X/734/1/012102