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SingleCrystal - 2.3.1 (171)

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.

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.

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.

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.

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.

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