Welcome to PyXplore

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!

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