First public release of AutoPhaseAnalysis — a desktop GUI for automated X-ray diffraction (XRD) phase identification and Rietveld refinement. A tree search (via the dara library) explores candidate phase combinations and runs a full BGMN / eflech Rietveld refinement on each — no manual peak matching, no hand-built refinement models. Pattern in, ranked refined phase compositions out.
Downloads
| Platform | File |
|---|---|
| macOS (Apple Silicon / arm64) | AutoPhaseAnalysis-0.1.0-macos-arm64.zip |
| Windows | Packaged app coming soon — run from source in the meantime |
macOS install: unzip, drag AutoPhaseAnalysis.app into Applications. On first launch macOS will warn that the app is from an unidentified developer — right-click → Open (or allow it under System Settings → Privacy & Security). The app is ad-hoc signed, not notarized.
Highlights
- Automated phase matching against the Crystallography Open Database (COD) by chemical system, and/or your own CIF files — dara's tree search scales to 1000+ candidate structures via throttled parallel refinement.
- Automatic Rietveld refinement of every candidate combination, with Quick and Advanced modes (zero-point, sample height, asymmetry, size broadening, preferred orientation, background subtraction).
- Batch analysis queue with per-file results and failure isolation.
- Search budget with best-so-far recovery — capped at 30 min / 5000 combinations instead of hanging on huge systems.
- Interactive results: Plotly charts, phase-weight tables, lattice parameters, fit metrics, raw
.lstoutput, and Origin-style publication-figure export (300-dpi PNG or vector PDF/SVG). - Headless MCP server (
mcp_server.py) for driving the full pipeline from an AI agent.
Notes
- First launch needs internet: the app sets up the BGMN engine and downloads CIFs the first time you search a new chemical system. Cached systems work offline afterwards.
- Supported input formats:
.xy·.xye·.xrdml·.raw·.rasx·.scn·.txt. - BGMN is a third-party GPL-2.0-or-later component; this project's own code is MIT-licensed. See the README acknowledgements.
📚 Documentation: https://jojusmathew.github.io/AutoPhaseAnalysis/