[22p-M206-1~16] 23.1 合同セッションN「インフォマティクス応用」

▲ [22p-M206-14] XERUS: An open-source python package for automatizing the analysis of XRD patterns

〇Pedro Castro^1,2、Kensei Terashima¹、Hiroyuki Takeya¹、Yoshihiko Takano^1,2 (1.NIMS、2.Univ. of Tsukuba)

キーワード：xray diffraction, databases API, open-source python package

In this talk, we are going to introduce the open-source python package called XERUS (Xray Estimation and Refinement Using Similarity). This is a new package for automatizing the analysis of XRD patterns and obtaining the phases contained therein. We take advantage of open crystal structure databases such as the COD, MP, and OQMD, to obtain relevant crystal structures for a given composition on-the-fly. This allows the simulation of the patterns and calculation of correlation metrics. We show that, by using correlation metrics together with Rietveld refinements, quick identification and quantification of the phases in a powder XRD pattern is possible in a quick manner.