What is SingleCrystal?

SingleCrystal is an elegant program designed to make the world of diffraction, reciprocal lattices and stereographic projections intuitive, interactive and fun!

SingleCrystal can simulate X-ray, neutron and electron diffraction patterns from single crystals, as well as being able to display reciprocal lattice sections and stereographic projections.

Key diffraction techniques such as Laue, Precession & transmission electron diffraction are simulated, with real-time structure/diffraction rotation and control over sample thickness and instrumental parameters.

Simulating electron diffraction for scapolite along [111]. An angle measurement is visible and the stereogram drawer is open.

CrystalMaker Integration

SingleCrystal is designed to work with CrystalMaker, reading from saved crystal files to simulate diffraction properties. The two programs can be linked, letting you view a crystal structure in one window, and its diffraction pattern in another. With CrystalMaker's "Live Rotation Mode" enabled, rotating the crystal causes its diffraction pattern to rotate - and vice versa.

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 plane normal 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 reflexions, show systematic absences, and lets you measure distances and angles between diffraction spots. You can colour-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.

Cross Platform

SingleCrystal is available in two separate versions, for Windows (XP/Vista/Windows 7), or for Mac OS X (Snow Leopard/Leopard/Tiger).

Mac and Windows versions share the same binary file format, and similar feature sets, making cross-platform working and collaboration easy!

Each version is designed, from the ground up, for its respective operating system, offering genuine operating system support and maximum performance - with no compromises.

SingleCrystal 1.3 received an Apple Design Award in 2007.