![]() ![]() SingleCrystal can even display symmetry-related poles and traces. 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. 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. 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. Simulated patterns can be superimposed above observed patterns, for direct comparison. Use the translucent Ruler, Protractor and Grid tools to measure your pattern and copy the results to the clipboard. 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. 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. 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. Institute of Biophysics and Nanosystems Research, Austrian Academy of Sciences, Graz, AustriaĬNR, Istituto di Metodologie Chimiche – Sezione Meccanismi di Reazione and Dipartimento di Chimica, Università degli Studi di Roma “La Sapienza”, P.le Aldo Moro 5, Roma, ItalyĮ-mail: di Eccellenza Materiali Innovativi Nanostrutturali per Applicazioni Cliniche, Fisiche e Biomediche, Università di Perugia,ĭipartimento di Scienze Ambientali, Università della Tuscia, Largo dell'Università, Viterbo, Italyĭipartimento di Chimica, Università degli Studi di Roma “La Sapienza”, P.From the classroom to the laboratory to the synchrotron:SingleCrystal is the easiest way to visualize and understanddiffraction properties of crystals.SingleCrystal is an elegant program designed to make the world of diffraction, reciprocal lattices and stereographic projections intuitive, interactive and fun! 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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