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CrystalDiffractreads from saved crystal files, to simulate x-ray or neutron powderdiffraction patterns on screen, with easy manipulation andmeasurement tools. You can also copyor export graphics and stereographic projections in either pixel-or vector-based formats.ĬrystalDiffract brings the world of x-ray & neutron powderdiffraction to your computer screen, with interactive control andeasy characterization of your experimental data. Youcan also export diffraction data listings and “Zone Axes” files -useful for indexing observed patterns.ĭiffraction patterns (including background pictures andmeasurements) can be printed at high resolution. SingleCrystal lets you save your work in a self-contained sessionfile, ready for instant display next time you use the program. Thecubic projection shows symmetry-related planes and their traces,which were automatically added by SingleCrystal. The triclinic stereogram shows the planes100 and 010 in the zone, superimposed over a stereonet. Stereographic projections for a triclinic crystal (left) and acubic crystal (right). SingleCrystal caneven display symmetry-related poles and traces. The stereogram shows the angular positions of plane normals orlattice vectors (zone axes) plotted as poles and optionally asgreat circle traces – and is fully customizable. 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. 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. Simulated patterns can be superimposed above observed patterns, fordirect comparison. Use the translucent Ruler,Protractor and Grid tools to measure your pattern and copy theresults to the clipboard. 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. You can edit lattice parameters and site occupancies – andopt to exclude certain sites from the diffraction calculation. 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. Other controls allow you to change the scale (camera constant),saturation, sample thickness, wavelength and other parameters.
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Precise tilts can be entered, oryou can define a view direction as a plane normal or latticevector. 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. With CrystalMaker’s”Live Rotation Mode” enabled, rotating the crystal causes itsdiffraction pattern to rotate – and vice versa. The twoprograms can be linked, letting you view a crystal structure in onewindow, and its diffraction pattern in another. SingleCrystal is designed to work with CrystalMaker, reading fromsaved crystal files to simulate diffraction properties. 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 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.
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From the classroom to the laboratory to the synchrotron:SingleCrystal is the easiest way to visualize and understanddiffraction properties of crystals.