[P] P166~P176 Computational Science

[P172] Analysis of crystal structure similarity using dimension reduction of XRD patterns in ternary system

○Taichi Takeyama¹, D. Wu¹, N. Sekiguchi ¹, H. Ito ¹, Y. Shimada¹, S. Iikubo¹ (1. Kyushu Univ. IGSES)

Keywords:

X-ray diffraction,dimensionality reduction,crystal structure,materials informatics,machine learning

XRD patterns reflect crystal structure. We embedded XRD patterns of about 50,000 ternary compounds into 2D by UMAP. Materials with the same composition ratio and space group clustered 11.4 times more often than random. This method aids searching and visualizing similar structures.