Crystal and magnetic structure refinement that runs entirely in your browser, built to be driven by people and by AI agents.
▶ Try it: drthyang.github.io/web-refinement — nothing to install, and your data never leaves your machine. Two demos open already converged: a two-phase Mn₃Ga neutron TOF Rietveld fit and a GaTa₄Se₈ X-ray PDF fit.
- Refinement an agent can reason about. Refinement is an expert loop, not a black box: free only symmetry-allowed parameters, watch correlations, judge the residuals. Every scientific function lives in a pure TypeScript core, so the same engine backs the UI buttons and the MCP agent tools. It returns what an agent needs to think with — correlations, near-null directions, at-bound flags — not just a scalar wR. See docs/AGENT_TOOLS.md.
- One workflow, nothing to install. Powder and single crystal, X-ray and neutron (constant-wavelength and time-of-flight), nuclear and magnetic, reciprocal and real space: one engine, one UI, on any OS with a browser. It reads the files you already have and complements GSAS-II, Jana2020 and FullProf rather than replacing them. See docs/COMPARISON.md.
- Transparent by design. Fit quality is judged with F_obs vs F_calc and normal-probability plots, not wR alone. Every result is cross-checked against established tools where possible, and the code is readable, tested TypeScript. See docs/VALIDATION.md.
| Track | What you get | Read more |
|---|---|---|
| Powder Rietveld | CW and TOF, multi-phase, background, peak shape, microstructure; GSAS-II, GSAS and FullProf instrument files; one-click FullProf / GSAS-II cross-check bundle | User guide |
| Magnetic structures | Detect magnetic peaks → k-vector search → magnetic subgroups with BNS/OG labels → moment refinement; k = 0, commensurate and incommensurate single-k; mCIF export | Magnetic symmetry |
| Single crystal | F² refinement from hkl, SHELX HKL and FullProf .int lists, with absorption correction |
Single crystal |
| PDF and mPDF | Neutron and X-ray G(r), multi-phase and multi-dataset, boxcar scans across r, symmetry-mode distortions, magnetic PDF; validated against PDFfit2 and diffpy.mpdf | PDF roadmap |
| Uncertainty | Levenberg–Marquardt esds plus Bayesian posterior sampling (ensemble MCMC and NUTS) with convergence diagnostics | Refinement engine |
| Agent tools | An MCP server over the same core: parse → build → refine → assess → suggest → interpret | Agent tools |
| Files | Reads CIF/mCIF, hkl, .int, GSAS/FXYE/ILL/plain powder data, .gr/.sq/.fq; writes CIF/mCIF with esds, an HTML report, and a reopenable project file |
Project format |
Public beta. Results intended for publication must be validated against established tools and expert judgment; what is supported, approximate, or missing is listed in docs/LIMITATIONS.md. Next up: the star of k and multi-k structures, full representation analysis, and a symmetry-constrained local-spin model for mPDF. The build order is in docs/ROADMAP.md.
npm install
npm run dev
npm run testBuild, lint, the real-data regression, and the layering rules are in docs/ARCHITECTURE.md.
The full index, grouped by what you want to do, is docs/README.md. Start with the user guide, and read the limitations before you rely on a result.
GNU Affero General Public License v3.0. If you run a modified version on a network server, you must make its source available to its users (AGPL §13).
This project is personal work, developed and maintained in my personal capacity.