CrystalDiffract

About

CrystalDiffract brings x-ray and neutron powder diffraction to your computer screen. Real-time parameter controls let you experiment with diffraction and sample settings with instant feedback, and dynamic mixture control lets you simulate multi-phase mixtures by dragging and dropping patterns into a mixture group. Four preset simulation types are available: constant-wavelength X-rays, neutrons, energy-dispersive X-rays, and time-of-flight neutrons.

Version 7 adds Rietveld structure refinement through a Refine inspector, which refines an observed diffraction pattern against a starting structure and can calculate weight fractions for mixtures. Comprehensive Phase ID locates the strongest peaks in a source pattern and compares them with a built-in archive of over 500,000 diffraction patterns, or with an archive the user builds from their own files. The program also works with CrystalMaker 11, reading saved crystal files and updating the simulated pattern live as the structure is edited.

CrystalDiffract can import experimental datasets for comparison with simulated data, with tools to rescale, smooth, and background-correct observed patterns and to measure them on screen. It runs natively on Apple Silicon.