Small, readable, cubic-first powder XRD refinement core in Python.
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Sep 27, 2026 - Python
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rietveld
Here are 8 public repositories matching this topic...
2D XRD images to calibrated 1D powder patterns: pyFAI calibration (LaB6/CeO2/Si), azimuthal integration, background, batch compare/heatmaps, peak/profile fitting (Scherrer/W-H), Le Bail/Rietveld, CIF simulation, and a four-view in-situ workbench — CLI + PySide6 app, Windows/macOS builds.
crystallography calibration scientific-computing materials-science powder-diffraction x-ray-diffraction xrd peak-fitting structure-factor azimuthal-integration pyside6 operando rietveld pyfai williamson-hall in-situ-xrd
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Nov 2, 2026 - Python
Validated Jupyter notebook that computes the theoretical (crystallographic) density of every phase in a folder of CIF files and exports the results to CSV.
python jupyter-notebook crystallography computational-chemistry cif crystal-structure materials-science x-ray-diffraction pymatgen spglib rietveld gsas-ii theoretical-density
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Sep 3, 2026 - Python
Publication-quality Rietveld plots from GSAS-II CSV exports. A Jupyter notebook that turns a whole folder of refinements into two-panel figures with reflection ticks and residuals, as 600 dpi PNG and vector PDF.
python numpy jupyter-notebook pandas data-visualization crystallography scientific-visualization matplotlib materials-science powder-diffraction x-ray-diffraction xrd rietveld-refinement rietveld gsas-ii publication-figures
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Sep 3, 2026 - Python
Powder X-Ray Diffraction Rietveld pattern simulator and structure factor engine in Rust
rust crystallography scientific-computing materials-science x-ray-diffraction space-group xrd structure-factor rietveld cromer-mann
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Nov 1, 2026 - Rust
kaisetsu: 初心者向け・日本語対応の粉末回折解析プログラム(Rietveld / PDF / MEM、Windows、MIT)
python crystallography powder-diffraction x-ray-diffraction neutron-diffraction pair-distribution-function maximum-entropy-method rietveld
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Nov 2, 2026 - Python
A python script for the batch conversion of profex .str files to TOPAS format .str files
crystallography x-ray-diffraction x-ray-crystallography topas rietveld-refinement pxrd xrpd rietveld profex crystal-structure-conversion
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Oct 27, 2026 - Python
Crystal and magnetic structure refinement in the browser: Rietveld, single-crystal F², magnetic structures and PDF/mPDF on one TypeScript engine, checked against GSAS-II, FullProf, SHELXL and PDFfit2. With an AI Copilot (local or cloud models, 60 tools) and a 41-tool MCP server. Nothing to install.
typescript mcp crystallography webapp materials-science x-ray-diffraction magnetic-structure ai-agents neutron-diffraction pair-distribution-function total-scattering llm rietveld local-llm tool-calling
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Nov 4, 2026 - TypeScript
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