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XinRefinement v1.0.0

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@PolyXRD PolyXRD released this 04 Nov 16:59
· 47 commits to master since this release
v1.0.0
244d031

First official release build.

XinRefinement is a general-purpose desktop software for powder diffraction whole-pattern fitting (Rietveld structure refinement / Le Bail / profile refinement), offering three entry points—a Qt6 GUI, a command line, and a Python library API—covering the complete workflow of "import pattern + phase CIF → whole-pattern fitting → quantification and uncertainty → report". It is scoped separately from its sibling project XinMatch: XinMatch handles peak-shape processing and phase analysis, while XinRefinement does only whole-pattern fitting.

Download

File For Notes
XinRefinement-1.0.0-setup.exe Windows x64 Release installer (Simplified Chinese / English / Japanese), includes offline PolyXRD-Reg registration

The internal evaluation build (portable, no-install zip) is for internal testing only and is not distributed in this Release.

Key Capabilities

Refinement Engine

  • Variable projection (analytic elimination of scale factors and background) + dual backends LM / scipy-trf, with bound constraints and multi-start restarts
  • spglib all 230 space groups, including H/R settings and Wyckoff-site symmetric null-space free coordinates
  • Peak shape: Caglioti FWHM, TCH size/strain separation, η (pseudo-Voigt), low-angle asymmetry, Kα1/Kα2 doublet
  • Structure: atomic coordinates, isotropic B, occupancy; March–Dollase preferred orientation
  • Quantification and uncertainty: Hill–Howard QPA, Schur-complement parameter e.s.d., Durbin–Watson
  • Le Bail intensity extraction + multiphase quantification; CIF write-back (unit cell / coordinates / B / occupancy)

GUI

  • Three-panel main window + 8-step guided refinement (single-step ▶ / gear settings / one-click run-all / stop)
  • MAUD-style phase marker bar: one bar per phase, colored by phase, bar height ∝ intra-phase relative intensity; narrowed residual panel
  • Axis switching: horizontal axis 2θ ↔ d value (Bragg conversion, auto reverse), vertical axis counts ↔ log ↔ √; left-click axis to cycle, right-click for menu
  • Edit → Phase Parameter Editor: unit-cell six parameters, March–Dollase preferred orientation, space group / point group / Laue group
  • Results area three tabs: summary (R factors / content / DW / e.s.d.), convergence curve, correlation matrix
  • Trilingual interface (zh / en / ja, switch without restart), project file .xrp, HTML+PNG+JSON report export

Command Line

XinRefinementCLI refine pattern.xy phase_a.cif phase_b.cif -o out.json
XinRefinementCLI refine pattern.xy phase_a.cif phase_b.cif --recipe --report out_dir --quant --esd

Validation Data

Item Result
Unit / integration tests 259 all green (engine, GUI offscreen smoke, CLI, i18n, registration and variants)
Synthetic benchmark bench_b (family golden) 8/8 PASS, Rwp 3.41–4.04%, bit-identical to pre-port
Full benchmark bench_full (5 crystal systems × 1–3 phases) 18/18 PASS
Real sample NCM811 Converged, Rwp 11.25%
Cross-validation vs GSAS-II Max unit-cell relative difference 0.031% (real sample) / 0.015% (two-phase)

Installation and Registration

  1. Run XinRefinement-1.0.0-setup.exe, optionally select install language;
  2. On first launch, a prompt "This software is unregistered. All rights reserved. Commercial use prohibited" appears—click "OK" to continue the trial, or "Enter registration code" to complete registration;
  3. After installation, the Start menu contains XinRefinement (GUI) and XinRefinementCLI (command line).

Registration codes are issued per "organization / department name", verified offline, no internet required, and reusable across multiple machines of the same organization; for application and technical support: sshztx@outlook.com.

Known Notes

  • Not code-signed; on first run Windows SmartScreen may warn "Unknown publisher"—choose "Run anyway".
  • The registration code uses offline HMAC verification (key shipped with the software, obfuscation-level strength).
  • Installer ~67 MB (includes Qt / matplotlib runtime); GUI cold start ~2–4 s.

License

Dual license: academic license (non-commercial research and teaching) or a separately negotiated commercial license.
Copyright (c) 2026 PolyXRD Team. See repository LICENSE / LICENSE-CN.

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