Welcome to PyXplore

PyXplore is a modern, extensible toolkit designed for the high-throughput analysis and modeling of X-ray based data, including XRD (X-ray Diffraction), XPS (X-ray Photoelectron Spectroscopy), and EXAFS (Extended X-ray Absorption Fine Structure).

This project empowers materials scientists and researchers to extract structural information, fit spectral profiles, simulate atomic arrangements, and visualize results — all in a reproducible, notebook-driven environment.

🔍 Key Features

✅ Peak Decomposition & Profile Fitting: Based on WPEM (Whole Pattern fitting of powder X-ray diffraction by Expectation Maximum)
🔬 X-ray Spectrum Support: XRD, XPS, and EXAFS workflows integrated
🧪 Amorphous & Crystalline Materials: Suitable for mixed-phase materials and complex disordered states
🧬 Atomic Structure Simulation: Support for solid solution models and local distortion
📊 Interactive Visualization: Publication-quality plots, contour maps, and data exports
📚 Notebook-Based Tutorials: Learn by doing with built-in step-by-step guides

📂 Documentation Overview

This documentation is organized as a Book, with the following structure:

parameter.md: Overview of configuration options and input parameters
ResultsFiles.md: Output file types and their interpretations
Tutorials/: A complete collection of interactive notebooks for each use case
references.bib: Citation file for relevant academic work

🚀 Get Started

To begin, navigate to the Tutorials section or explore the parameter configuration options.

For any issues or contributions, feel free to open a GitHub issue or submit a pull request.

Happy exploring with PyXplore!