Nature

Symmetry prediction and knowledge discovery from X-ray diffraction patterns using an interpretable machine learning approach

Determination of crystal system and space group in the initial stages of crystal structure analysis forms a bottleneck in material science workflow that often requires manual tuning. Herein we propose ...
Nature

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

When synthesizing a material in a particular composition, one wants to confirm whether the intended crystal structure is successfully synthesized as a crystalline phase. An XRD (X-ray diffraction) ...
Phys.org

Crystallography-informed AI achieves high performance in predicting novel crystal structures

A research team from the Institute of Statistical Mathematics and Panasonic Holdings Corporation has developed a machine learning algorithm, ShotgunCSP, that enables fast and accurate prediction of ...