Real-Time Control
SingleCrystal lets you rotate your (virtual) crystal in real time, by clicking-and-dragging with the mouse, clicking toolbar “tilt” controls, or using the keyboard. Precise tilts can be entered, or you can define a view direction as a normal plane or lattice vector.
Other controls allow you to change the scale (camera constant), saturation, sample thickness, wavelength and other parameters.

Measure and Explore
SingleCrystal can label reflections, show systematic absences, and lets you measure distances and angles between diffraction spots. You can color-code your patterns by intensity, wavelength, or even phase angle.

Diffraction- and structural data can be browsed and sorted on screen. You can edit lattice parameters and site occupancies – and opt to exclude certain sites from the diffraction calculation.

Compare Simulated & Observed Data
You can use SingleCrystal as a virtual lightbox: just drag-and-drop a diffraction image into any window, zoom in to examine fine details, move or rotate the image. Use the translucent Ruler, Protractor and Grid tools to measure your pattern and copy the results to the clipboard.

Simulated patterns can be superimposed above observed patterns, for direct comparison. With the Grid tool, auto-indexing is a breeze: just position the grid points over your observed pattern (TEM or Precession photos) and let SingleCrystal calculate the best-fit orientation and index your diffraction spots.

Stereographic Projections
To help you navigate through diffraction space, you can take advantage of a live stereographic projection (“stereogram”) which can be displayed on the right-hand side of each diffraction window.

The stereogram shows the angular positions of plane normals or lattice vectors (zone axes) plotted as poles and optionally as great circle traces – and is fully customizable. SingleCrystal can even display symmetry-related poles and traces.
Stereographic projections for a triclinic crystal (left) and a cubic crystal (right). The triclinic stereogram shows the planes 100 and 010 in the [001] zone, superimposed over a stereonet. The cubic projection shows symmetry-related planes and their traces, which were automatically added by SingleCrystal.

Data & Graphics Export
SingleCrystal lets you save your work in a self-contained session file, ready for instant display next time you use the program. You can also export diffraction data listings and “Zone Axes” files – useful for indexing observed patterns.
Diffraction patterns (including background pictures and measurements) can be printed at high resolution. You can also copy or export graphics and stereographic projections in either pixel- or vector-based formats.