CrystalDiffract

CrystalDiffract provides a desktop environment for analyzing X‑ray and neutron powder diffraction data on macOS, including Apple Silicon. It lets users load experimental patterns, adjust diffraction and sample parameters in real time, and view immediate graphical feedback. Integrated tools such as a peak finder, automatic background removal, and the ability to add or subtract patterns support routine data preparation.

The core functionality includes comprehensive phase identification and a multi‑phase Rietveld refinement engine developed in‑house. Users can import structures from the bundled library or external XRDML files, refine mixtures of phases, and obtain weight fractions, error estimates, and correlation matrices displayed through interactive windows. The refinement process is accelerated by multi‑core optimization and shows chi‑squared trajectories during fitting.

Additional features comprise diffraction simulations, CrystalMaker 11 integration, colour‑film strip visualisation, and macOS‑specific enhancements like Liquid Glass rendering and Quick Look previews. The software outputs results in a dedicated file format and supports standard data export for further analysis.