XERUS: An Open‐Source Tool for Quick XRD Phase Identification and Refinement Automation. Issue 5 (16th February 2022)

• Record Type: Journal Article
• Authors: Baptista de Castro, Pedro; Terashima, Kensei; Esparza Echevarria, Miren Garbine; Takeya, Hiroyuki; Takano, Yoshihiko
• Is Part Of: Advanced theory and simulations. Volume 5:Issue 5(2022)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2022-02-16
• Subjects: crystal structure -- phase identification automation -- Python -- X‐ray diffraction; Science -- Simulation methods -- Periodicals; Science -- Methodology -- Periodicals; Engineering -- Simulation methods -- Periodicals; Engineering -- Methodology -- Periodicals; 507.21
• DOI: 10.1002/adts.202100588
• Languages: English
• ISSNs: 2513-0390

Abstract

Abstract: Analysis of X‐ray diffraction patterns is one of the keystones of materials science and materials research. With the advancement of data‐driven methods for materials design, candidate materials can be quickly screened for the study of a desired physical property. Efficient methods to automatically analyze and identify phases present in a given pattern are paramount for the success of this new paradigm. To aid this process, the open‐source python package Xray Estimation and Refinement Using Similarity (XERUS) for semi‐automatic/automatic phase identification is presented. XERUS takes advantage of open crystal structure databases, not relying on proprietary databases, to obtain crystal structures on the fly, being then chemical space agnostic. By wrapping around GSASII scriptable, it can automatically simulate patterns and calculate similarity measures used for phase identification. This approach is simple and quick but also applicable to multiphase identification, by coupling the similarity calculations with quick refinements followed by an iterative peak removal process. XERUS is shown in action in four different experimental datasets, and also it is benchmarked against a recently proposed deep learning method for a mixture dataset covering the Li‐Mn‐O‐F chemical space. Abstract : The quick analysis of X‐ray diffraction (XRD) patterns to distinguish the phases contained within is paramount to the success of data‐driven materials design. Xray Estimation and Refinement Using Similarity (XERUS) is presented as a tool that can analyze powder XRD autonomously or with the aid of researchers..