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