XERUS: An open-source tool for quick XRD phase identification and refinement automation

TL;DR

XERUS is an open-source Python tool that automates XRD phase identification and refinement, leveraging open crystal databases and similarity measures for rapid, multiphase analysis in materials research.

Contribution

The paper introduces XERUS, a novel open-source tool that automates XRD phase identification using open databases and similarity metrics, enhancing speed and versatility over existing methods.

Findings

XERUS successfully identifies phases in multiple experimental datasets.

It outperforms a recent deep learning method in mixture dataset benchmarking.

The tool is freely available for the materials science community.

Abstract

Analysis of XRD 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 advantages 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, it can automatically simulate patterns and calculate similarity measures used for phase identification. Our 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. XERUS will be freely available on https://www.github.com/pedrobcst/Xerus/