MULTI-POPULATION GENETIC ALGORITHM FOR CRYSTAL STRUCTURES SOLUTION FROM X-RAY POWDER DIFFRACTION DATA

Abstract

The crystal structures of over two hundred new substances are annually solved from powder diffraction data by methods of global optimization. A common problem of these methods is a deterioration in the convergence with an increase in the complexity of determined structures due to a non-linearly growing of problem’s complication and stagnation in the numerous local minima of the R-factor hypersurface. The present paper describes an approach for automated crystal structure solution from powder diffraction data using the multi-population genetic algorithm (MPGA). The MPGA convergence charts and the atomic positions distribution maps of the MPGA populations for solving one of crystal structures are given.