SingleCrystal

About

SingleCrystal is a Mac app for visualizing and understanding the diffraction and morphological properties of crystals, from the classroom to the laboratory to the synchrotron. It can simulate multi-phase X-ray, neutron and electron diffraction patterns, display reciprocal lattices in 2D or 3D, visualize Brillouin zones, and construct stereographic projections of planes or vectors. By combining a simulated pattern with an observed diffraction image, you can auto-index the pattern and determine the orientation of your crystal.

The app includes tools for building crystal shapes, where you enter one or more faces and SingleCrystal calculates their symmetry relations. You can adjust face positions with slider controls, measure interfacial angles, and combine multiple shapes to compare chiral effects or study twinning relationships. A live stereographic projection helps you navigate diffraction space, and you can generate Fourier Transforms from any displayed image or diffraction pattern.

SingleCrystal simulates real-time diffraction geometries, including Transmission Electron Microscope (TEM) patterns with optional Kikuchi lines, precession, Laue, and reciprocal lattice sections. It also works with CrystalMaker 11, so you can view a crystal structure and its diffraction pattern in separate linked windows. SingleCrystal 5 runs natively on both Apple Silicon and Intel Macs.