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AutoPhaseAnalysis

AutoPhaseAnalysis AutoPhaseAnalysis

Release License: MIT Python Platform GUI MCP

A desktop GUI for automated X-ray diffraction (XRD) phase identification and Rietveld refinement. Load a diffraction pattern, name a chemical system (or supply your own CIF files), and hit run — a tree search (via dara) automatically explores candidate phase combinations, runs a full Rietveld refinement on each with the BGMN / eflech engines, and returns ranked solutions with interactive plots, phase weight fractions, lattice parameters, fit metrics (Rwp / Rp / GOF), and exportable refinement files.

No manual peak matching. No hand-built refinement models. Pattern in, ranked refined phase compositions out — typically in minutes.

Download the app — no Python required

AutoPhaseAnalysis ships as a packaged macOS app (Apple Silicon). Get AutoPhaseAnalysis-0.1.0-macos-arm64.zip from the GitHub Releases page — see Installation for details. A packaged Windows version will be released soon.

What it does

  • Automated phase matching

    A dara tree search assembles candidate phase combinations from the Crystallography Open Database (COD) and/or your local CIF files — no manual peak matching — and ranks the best-fitting solutions.

  • Automatic Rietveld refinement

    Every candidate combination gets a full BGMN refinement, hands-off. Quick and Advanced modes: zero-point, sample height, asymmetry, size broadening, preferred orientation, and background subtraction.

  • Interactive results

    Ranked solutions with Plotly charts, phase-weight tables, lattice parameters, fit metrics, and the raw .lst output.

  • Headless MCP server

    Drive the entire pipeline from an AI agent over the Model Context Protocol — the GUI does not need to be running.

  • Batch analysis queue

    Load many patterns at once: they run sequentially with the same settings, with a live queue panel, per-file result sets, and failure isolation — one bad file never kills the batch.

  • Bounded search, best-so-far results

    Huge searches are capped (30 min / 5000 combinations). Instead of hanging, the app stops at the budget and returns the best matches found so far, with a clear warning.

  • Self-healing COD fetching

    Automatic mirror fallback (crystallography.net → qiserver.ugr.es) and a per-system CIF cache that detects interrupted downloads and repairs itself on the next run.

  • Presets & publication export

    Save parameter presets shared between the GUI and the MCP server, restore your last session, and export Origin-style publication figures (300-dpi PNG or vector PDF/SVG).

Supported input formats

.xy · .xye · .xrdml · .raw · .rasx · .scn · .txt — single files or batches.

  • Installation — download the packaged macOS app, or set up a Python 3.13 environment from source.
  • Running the App — launch and run your first phase search.
  • The Main Window — tour of the interface, tab by tab and control by control.
  • Results — reading the refinement chart and inspector.
  • MCP Server — headless / agent control.
  • Architecture — how the internals fit together.

First run needs internet

On first launch the app downloads the BGMN engine, and it queries COD the first time you search a new chemical system. After a system's CIFs are cached and BGMN is installed, repeated runs work offline.