[15p-P06-1~15] 23 Joint Session N "Informatics" (Poster)

[15p-P06-11] Crystal Structure Prediction Model from XANES spectra

〇Koki Kitai¹, Motoki Shiga^1,2,3, Kakeru Ninomiya¹, Maiko Nishibori¹ (1.Tohoku Univ., 2.NIMS, 3.Riken)

Keywords:

Crystal diffusion model,X-ray absorption near edge structure,Crystal Structure Prediction

The recently proposed Crystal Diffusion Model is gaining attention for its use in generating various crystal structures either with or without conditioning on chemical composition and/or other physical properties. We propose using it while conditioning on chemical composition and the XANES spectrum for solving crystal structure prediction problems. We employed structural data obtained from the Materials Project database and XANES spectra calculated by first-principles simulations for training and evaluating the model.