![]() SingleCrystal is an elegant program designed to make the world ofdiffraction, reciprocal lattices and stereographic projectionsintuitive, interactive and fun! SingleCrystal can simulate X-ray,neutron and electron diffraction patterns from single crystals, aswell as being able to display reciprocal lattice sections andstereographic projections. Key diffraction techniques such as Laue,Precession & transmission electron diffraction are simulated,with real-time structure/diffraction rotation and control oversample thickness and instrumental parameters. SingleCrystal is designed to work with CrystalMaker, reading fromsaved crystal files to simulate diffraction properties. The twoprograms can be linked, letting you view a crystal structure in onewindow, and its diffraction pattern in another. With CrystalMaker’s”Live Rotation Mode” enabled, rotating the crystal causes itsdiffraction 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, oryou can define a view direction as a plane normal or latticevector. Other controls allow you to change the scale (camera constant),saturation, sample thickness, wavelength and other parameters. SingleCrystal can label reflexions, show systematic absences, andlets you measure distances and angles between diffraction spots.You can colour-code your patterns by intensity, wavelength, or evenphase angle.ĭiffraction- and structural data can be browsed and sorted onscreen. You can edit lattice parameters and site occupancies – andopt to exclude certain sites from the diffraction calculation. You can use SingleCrystal as a virtual lightbox: just drag-and-dropa diffraction image into any window, zoom in to examine finedetails, move or rotate the image. Use the translucent Ruler,Protractor and Grid tools to measure your pattern and copy theresults to the clipboard. Simulated patterns can be superimposed above observed patterns, fordirect comparison. With the Grid tool, auto-indexing is a breeze:just position the grid points over your observed pattern (TEM orPrecession photos) and let SingleCrystal calculate the best-fitorientation and index your diffraction spots. To help you navigate through diffraction space, you can takeadvantage of a live stereographic projection (“stereogram”) whichcan be displayed on the right-hand side of each diffractionwindow.
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