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

Chemistry

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

J. Lee, J. Oba, et al.

Discover Evolv&Morph, an innovative approach to creating crystal structures that can reproduce X-ray diffraction patterns without databases. Developed by Joohwi Lee, Junpei Oba, Nobuko Ohba, and Seiji Kajita from Toyota Central R&D Labs, this automated method combines evolutionary algorithms and Bayesian optimization for unmatched accuracy in material design.

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Abstract

This study introduces Evolv&Morph, a novel crystal structure creation scheme that reproduces a given X-ray diffraction (XRD) pattern without relying on databases. Evolv&Morph combines an evolutionary algorithm and crystal morphing, supported by Bayesian optimization, to maximize the similarity between the target XRD pattern and those of created crystal structures. Successful reproduction of XRD patterns was demonstrated for sixteen different crystal structure systems, achieving a cosine similarity of 99% for simulated patterns and >96% for experimentally measured ones. This automated method offers a database-independent approach to crystal structure determination and material design.

Publisher

npj Computational Materials

Published On

Aug 05, 2023

Authors

Joohwi Lee, Junpei Oba, Nobuko Ohba, Seiji Kajita

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