Exploring Diffraction Space: Simulated Laue diffraction pattern for a protein with 1 million reflexions

Introducing SingleCrystal 3

From the classroom to the laboratory to the synchrotron: SingleCrystal is the easiest way to visualize and understand diffraction properties of crystals. SingleCrystal lets you simulate X-ray, neutron and electron diffraction patterns from single crystals, display reciprocal lattice sections 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.

Need Powder Diffraction? Try our CrystalDiffract program for x-ray or neutron powder diffraction.

What's New in SingleCrystal 3?
  • Massive performance improvements
  • Faster graphics and overlays
  • Scale-based grid auto-indexing
  • Experimental Laue indexing
  • Redesigned stereogram interface
  • Stereogram overlays
  • Auto-add poles to specified index
  • Magnify tool
  • Redesigned Ruler and Grid overlays
  • Reads CIF and CMTX text files
  • CrystalMaker X support
  • Learn More...

Interactive Diffraction Simulation

SingleCrystal provides simulation of key diffraction techniques - Laue, Precession & transmission electron diffraction - with control over sample and instrumental parameters. Reciprocal lattice sections can also be visualized, with control over layer height. SingleCrystal 3's multi-core architecture dramatically accelerates simulation times for massive structures such as proteins. Once the intensity calculation is complete, diffraction patterns can be rotated in real time using the mouse or multi-touch gestures on the trackpad. SingleCrystal supports high-resolution "Retina" graphics on the latest iMac and MacBook/Pro computers.

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.

SingleCrystal Interface

The SingleCrystal 3 interface: simulating electron diffraction for lithium oxide. The ruler overlay is shown, with a stereographic projection of symmetry-related planes on the right.

Real-Time Multi-Touch Control

SingleCrystal lets you rotate your (virtual) crystal in real time, using multi-touch gestures (Mac), 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.

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 overlays 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.

Live Rotation Mode

Auto-indexing an observed diffraction image, using the Grid overlay.

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.

Triclinic and cubic stereograms

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.

CrystalMaker X Integration

SingleCrystal 3 is designed to work with CrystalMaker X, 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.

The CrystalMaker Office: visualizing a zeolite structure in CrystalMaker (left), with its powder diffraction shown (top right) and an electron diffraction pattern (bottom right).

Live Rotation Mode

Live Rotation Mode: rotating a structure in CrystalMaker (left) causes its diffraction pattern to rotate in SingleCrystal (right) - and vice versa.

Cross Platform - Done Properly

SingleCrystal is available in two versions, for Windows (include Windows 10), or for Mac OS X (including "Sierra"). These are genuine, 100% native Windows and Mac applications, built from scratch for their respective operating systems to give you the best-possible system integration, performance, usability - and elegance of design. Mac and Windows versions share the same binary file format, and similar feature sets, making cross-platform working and collaboration easy!

Try it out for yourself: Download SingleCrystal 3 for Mac or Windows today. Plus, learn how our low-cost, flexible site licensing helps empower your research and enthuse your undergraduate students.

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