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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
Tags
Evolv&Morph
crystal structure
X-ray diffraction
evolutionary algorithm
material design
Bayesian optimization
database-independent

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