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PyXplore

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    <h1>Welcome to PyXplore</h1>
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<h1>Welcome to PyXplore<a class="headerlink" href="#welcome-to-pyxplore" title="Link to this heading">#</a></h1>
<p><strong>PyXplore</strong> 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).</p>
<p>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.</p>
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<h2>🔍 Key Features<a class="headerlink" href="#key-features" title="Link to this heading">#</a></h2>
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<li><p>✅ <strong>Peak Decomposition &amp; Profile Fitting</strong>: Based on WPEM (Whole Pattern fitting of powder X-ray diffraction by Expectation Maximum)</p></li>
<li><p>🔬 <strong>X-ray Spectrum Support</strong>: XRD, XPS, and EXAFS workflows integrated</p></li>
<li><p>🧪 <strong>Amorphous &amp; Crystalline Materials</strong>: Suitable for mixed-phase materials and complex disordered states</p></li>
<li><p>🧬 <strong>Atomic Structure Simulation</strong>: Support for solid solution models and local distortion</p></li>
<li><p>📊 <strong>Interactive Visualization</strong>: Publication-quality plots, contour maps, and data exports</p></li>
<li><p>📚 <strong>Notebook-Based Tutorials</strong>: Learn by doing with built-in step-by-step guides</p></li>
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<h2>📂 Documentation Overview<a class="headerlink" href="#documentation-overview" title="Link to this heading">#</a></h2>
<p>This documentation is organized as a Book, with the following structure:</p>
<ul class="simple">
<li><p><code class="docutils literal notranslate"><span class="pre">parameter.md</span></code>: Overview of configuration options and input parameters</p></li>
<li><p><code class="docutils literal notranslate"><span class="pre">ResultsFiles.md</span></code>: Output file types and their interpretations</p></li>
<li><p><code class="docutils literal notranslate"><span class="pre">Tutorials/</span></code>: A complete collection of interactive notebooks for each use case</p></li>
<li><p><code class="docutils literal notranslate"><span class="pre">references.bib</span></code>: Citation file for relevant academic work</p></li>
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<h2>🚀 Get Started<a class="headerlink" href="#get-started" title="Link to this heading">#</a></h2>
<p>To begin, navigate to the <span class="xref myst">Tutorials</span> section or explore the <a class="reference internal" href="parameter.html"><span class="std std-doc">parameter configuration</span></a> options.</p>
<p>For any issues or contributions, feel free to open a GitHub issue or submit a pull request.</p>
<p>Happy exploring with <strong>PyXplore</strong>!</p>
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