[16p-K505-1~17] 23.1 Joint Session N "Informatics"

2:00 PM - 2:15 PM JST(5:00 AM - 5:15 AM UTC)

[16p-K505-5] Reconstruction of Inorganic Crystal Chemistry Based on Delaunay Tetrahedral Expressions of Crystal Structures

〇Yukari Katsura^1,2,3, Yu Takada¹, Tomoya Mato¹, Masaya Kumagai^3,4, Masakazu Akiyama⁵ (1.NIMS, 2.Univ. of Tsukuba, 3.RIKEN, 4.SAKURA Internet Inc., 5.Toyama Univ.)

Keywords:

informatics,crystal structure

Using the widely used Delaunay tetrahedral decomposition method in 3D computer graphics, we created a dataset that divides crystal structures into tetrahedrons with atoms as vertices. By analyzing this dataset, we aimed to derive universal, data-driven laws for inorganic crystal structures, establishing a new framework for "chemistry." Additionally, we developed a web-based Crystal Structure Simulator that assembles natural crystal structures in three-dimensional space using Delaunay tetrahedra.