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Advanced XRD Analysis

Description

This page offers DL-driven tools for analyzing powder XRD. With this tool, users can accurately predict X-ray diffraction (XRD) results for 7 crystal systems, 101 extinction groups, and 230 space groups. In addition, a GAN(pix2pix) is used to process single-phase powder XRD and produce high-quality results. This package simplifies crystallographic analysis for materials scientists.

Users can download 197,131 standard XRD Patterns, perturbed XRD patterns, and texture-perturbed XRD patterns from the ./XRD_analysis.ipynb notebook file.

Software Requirements

The code is tested in under packages.

  • OS : Ubuntu 22.04

  • python : 3.9.13

  • Tensorflow : 2.8.1

  • numpy : 1.23.1

  • FullProf : July-2017

Getting Started

All the codes are available as Jupyter Notebook files
./XRD_analysis.ipynb. ./XRD_Generator.ipynb.

Reference

Please cite follwing

 Lee et al. A Deep Learning Approach to Powder XRD Pattern Analysis: Addressing Generalizability and Perturbation Issues Simultaneously
 J. Rodriguez-Carvajal, Recent Developments of the Program FULLPROF, in Commission on Powder Diffraction (IUCr). Physica B.(1993), 192, 55

DOI and link will be updated.

This software is released under the MIT License.