# 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.

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## 🔍 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

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## 📂 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

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## 🚀 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**!