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When a sample's X-ray diffraction pattern (XRD) is measured, thecorresponding crystal structure is usually determined by searching for similarXRD patterns in the database. However, if a similar XRD pattern is not found,it is tremendously laborious to identify the crystal structure even forexperts. This case commonly happens when researchers develop novel and complexmaterials. In this study, we propose a crystal structure creation scheme thatreproduces a given XRD pattern. We employed a combinatorial inverse designmethod using an evolutionary algorithm and crystal morphing (Evolv&Morph)supported by Bayesian optimization, which maximizes the similarity of the XRDpatterns between target one and those of the created crystal structures. Forsixteen different crystal structure systems with twelve simulated and fourpowder target XRD patterns, Evolv&Morph successfully created crystal structureswith the same XRD pattern as the target (cosine similarity > 99% for thesimulated ones and > 96% the experimentally-measured ones). Furthermore, thepresent method has merits in that it is an automated crystal structure creationscheme, not dependent on a database. We believe that Evolv&Morph can be appliednot only to determine crystal structures but also to design materials forspecific properties.

Creation of crystal structure reproducing X-ray diffraction pattern without using database