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

Abstract

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.