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This isn’t your typical haphazard database instead, it’s an expertly-curated library, an extended version of CrystalMaker X’s gorgeous collections, optimized for SingleCrystal, with space group, density, volume and other crystallographic data displays. SingleCrystal also includes a library of some 1,000 crystal structures (including 500 minerals): indexed, searchable, and ready for instant diffraction simulation. You can also import structures from CIF, CMTX or CrystalMaker documents (CMDX or CMDF) – or send structural data seamlessly from CrystalMaker 10.5 in “Live Intensity Mode” (below).

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SingleCrystal lets you build new diffraction simulations from scratch, within the program – thanks to a self-contained crystal editor (with full symmetry handling). You can group poles by symmetry or N value, colour them – and use the extensive Projection controls to customize display attributes such as stereonet, line widths, pole and font sizes, etc. The stereogram shows the angular positions of plane normals or lattice vectors (zone axes) plotted as poles and optionally as great- or small-circle traces.Ī dedicated Stereogram Inspector lets you add poles (or request that SingleCrystal automatically add poles to a maximum hkl, or add symmetry-related poles). To help you navigate through diffraction space, you can take advantage of a live stereographic projection (“stereogram”) which can be displayed full size, or in miniature, as an orientation guide. 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. Screen overlays – ruler, protractor and grid – provide high-precision measurement of observed diffraction images, including the option of intensity profiles (2D cross sections) using the Ruler overlay. Image colourization – including impressive gradients – can be applied with custom threshold levels to enhance visibility. SingleCrystal 4 features advanced image processing for observed diffraction images. An integrated Reflexions List lets you search for, browse and sort simulated reflexions, filtered by visibility and/or type.

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Screen tools provide interactive distance and angle measurements for simulated patterns, with haptic feedback (Mac): literally “feel your reflexions”. Precise tilts can be entered in degrees, or you can define a view direction as a plane normal or lattice vector. Display attributes including colouring, transparency, labelling, systematic absences, fonts, magnification and positioning – can all be adjusted interactively using the Display Inspector.ĭiffraction patterns can be rotated and scaled in real time, by clicking-and-dragging with the mouse, using multi-touch gestures on your trackpad or touch-screen, using the scroll-wheel, toolbar tilt controls, Touch Bar rotation dials (Mac), or the keyboard. It’s a great way of understanding twinning and topotactic relationships.Ī Simulation Inspector provides real-time control over sample and instrumental parameters, including wavelength, camera length, intensity saturation, gamma control, beam convergence, sample thickness (TEM), sample volume, cell parameters and site occupancies. Individual patterns can be rotated or moved relative to each other, toggled “on” or “off”, duplicated (to allow “before” and “after” editing comparisons) or copied to other windows.

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Multi-phase diffraction is as simple as adding a new crystal or observed diffraction image to your window. Powder Rings can also be displayed, where appropriate.

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Diffraction geometries include Transmission Electron Microscope (TEM) – with optional Kikuchi Lines – plus Precession, Laue (Front-Plate, Rear-Plate or Cylindrical geometries), in addition to standard or weighted Reciprocal Lattice Sections (at user-specified heights). SingleCrystal provides real-time, interactive simulation of key single-crystal diffraction techniques in gorgeous high-DPI graphics. Simulate Diffraction from a Single-Crystal By combining a simulated pattern with an observed diffraction image, you can auto-index the pattern and determine the orientation of your crystal. SingleCrystal 4 lets you simulate multi-phase X-ray, neutron and electron diffraction patterns, display reciprocal lattice sections and construct stereographic projections of planes or vectors. Working with SingleCrystal 4.1 full licenseįrom the classroom to the laboratory to the synchrotron: SingleCrystal is the easiest way to visualize and understand diffraction properties of crystals.

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Crystaldiffract indeces