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Results

After a search, the Results workspace shows the ranked solutions: a large refinement chart on the left and an inspector column on the right.

Refinement chart

The main canvas is an interactive Plotly Rietveld plot with the standard four traces (colour-keyed in the header legend):

  • Observed — measured data points
  • Calculated — the refined model
  • Background — fitted background
  • Difference — observed − calculated, offset below

Plus per-phase Bragg tick rows marking each phase's reflection positions.

Chart toolbar

Tool Action
Pan Drag to pan (mutually exclusive with Zoom)
Zoom Drag a box to zoom — the default mode
Log Y Toggle logarithmic intensity axis — handy for weak minor phases
Camera Save the current chart as a standalone interactive HTML file

Double-click the chart to reset the view.

Batch file selector

For batch runs, a combo box in the chart header switches between the per-file result sets.

Inspector column

Section Content
Solutions The ranked list. Click a row to load that solution into the chart and all sections below.
Fit quality — Rank n Metric cards: Rwp, Rexp, GOF, Rp. Rwp and GOF are colour-toned (good / warn / bad) for at-a-glance quality.
Phase composition One bar per phase with its weight fraction (± ESD where available).
Lattice parameters Refined cell parameters, volume, and space group per phase.

Pinned at the bottom of the inspector:

  • Export ▾ — Plot data (tab-separated .txt with the full profile + reflections), a Publication figure (Origin-style Rietveld plot as 300-dpi PNG or vector PDF/SVG), Interactive plot HTML, or a text Report.
  • Open .lst — the raw BGMN refinement output for the selected solution, in a viewer with save/export.

The same exports are available from File → Export current solution and the MCP server's export_solution.

Publication figure

The Publication figure export renders an OriginLab-style Rietveld plot — a teal calculated line, open experimental circles, one colour-coded Bragg tick row per phase, and an offset difference curve, in a Times-serif boxed frame — ready for a manuscript. Save it as a 300-dpi PNG or as scalable vector PDF/SVG.

Example publication figure export

Judging a solution

  • Rwp → Rexp — the closer, the better; GOF near 1 is ideal.
  • Inspect the difference curve — systematic wiggles mean a missed or wrong phase; noise means a good fit.
  • Check the phases are chemically plausible for your sample.
  • Suspicious minor phase? Re-refine without it and compare Rwp.

No solutions?

If the list shows "No phases could be matched", widen the chemical system, add candidate CIFs, check the instrument profile, or try the exhaustive search.