| # 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](Tutorials/index.md) section or explore the [parameter configuration](parameter.md) options. | |
| For any issues or contributions, feel free to open a GitHub issue or submit a pull request. | |
| Happy exploring with **PyXplore**! | |