Introducing SingleCrystal 4.1
From the classroom to the laboratory to the synchrotron: SingleCrystal is the easiest way to visualize and understand diffraction properties of crystals. 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. By combining a simulated pattern with an observed diffraction image, you can auto-index the pattern and determine the orientation of your crystal.
Simulate Diffraction from a Single-Crystal
SingleCrystal provides real-time, interactive simulation of key single-crystal diffraction techniques in gorgeous high-DPI graphics. 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). Powder Rings can also be displayed, where appropriate.
Simulating Kikuchi lines for a cubic crystal, with a stereographic projection of symmetry-related planes on the right.
Multi-phase diffraction is as simple as adding a new crystal or observed diffraction image to your window. 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. It’s a great way of understanding twinning and topotactic relationships.
TEM diffraction simulation for a twinned crystal. Reflexions from the two twin orientations are colour-coded red and blue. Their orientation relationship – mirror reflection about (101) – is summarized in the stereographic projection (here shown minimized) on the right.
Multi-pattern TEM diffraction simulation comparing powder rings and single-crystal reflexions.
Real-Time Parameter Control
A 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. Display attributes including colouring, transparency, labelling, systematic absences, fonts, magnification and positioning – can all be adjusted interactively using the Display Inspector.
Using the Simulation Inspector to simulate a shear transformation in one phase. The corresponding diffraction pattern (red spots) is compared with the undistorted original pattern (black spots).
Real-Time Rotation & Scaling
Diffraction 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. Precise tilts can be entered in degrees, or you can define a view direction as a plane normal or lattice vector.
Examples of different Touch Bar layouts, available for MacBook Pro. The default layout (top) includes view direction and rotation dial popovers, rotation and zoom buttons and a saturation popover. Expanded popovers are shown for the Rotation Dials (second from top), View Directions (third from top) and Saturation (bottom).
Measure and Explore
Screen tools provide interactive distance and angle measurements for simulated patterns, with haptic feedback (Mac): literally “feel your reflexions”. An integrated Reflexions List lets you search for, browse and sort simulated reflexions, filtered by visibility and/or type.
SingleCrystal 4 features advanced image processing for observed diffraction images. Image colourization – including impressive gradients – can be applied with custom threshold levels to enhance visibility. 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.
Profiling the intensity distribution across an observed (and colourized) TEM diffraction image.
Auto-Index Observed Patterns
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.
Auto-indexing an observed TEM diffraction pattern using the Grid overlay. (The observed image was colourized in SingleCrystal to help emphasize the diffraction spots and make them easier to measure.)
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. 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.
A dedicated Stereogram Inspector lets you add poles (or request that SingleCrystal automatically add poles to a maximum hkl, or add symmetry-related poles). 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.
SingleCrystal lets you measure poles and their angles interactively.
Crystal Structures Included
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 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).
SingleCrystal also includes a library of some 1,000 crystal structures (including 500 minerals): indexed, searchable, and ready for instant diffraction simulation. 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.
Using the integrated structures library to find structures containing only K, Al, Si and O.
CrystalMaker X Integration
SingleCrystal 4 is designed to work with CrystalMaker 10.5 or later, 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. The new “Live Intensity Mode” goes even further: allowing you to edit the structure in real-time in CrystalMaker (moving, rotating, changing groups of atoms) and seeing the simulated diffraction pattern update in SingleCrystal.
Live Rotation Mode: rotating a structure in CrystalMaker (left) causes its diffraction pattern to rotate in SingleCrystal (right) – and vice versa.
Live Intensity Mode: editing a structure in CrystalMaker (left) causes its simulated diffraction pattern in SingleCrystal (right) to update.
Data & Graphics Output
SingleCrystal lets you save your work in a self-contained document, ready for instant display next time you use the program. You can also export diffraction data listings and “Zone Axes” files – useful for indexing observed patterns. Diffraction patterns (including background pictures and measurements) can be printed at high resolution. You can also copy or export graphics and stereographic projections in either pixel- or vector-based formats.
Cross Platform – Done Properly
SingleCrystal is available in two versions, for Windows or for Mac. These are genuine, 100% native Windows and Mac applications, built from scratch for their respective operating systems to give you the best-possible system integration, performance, usability – and elegance of design.
SingleCrystal for Mac runs natively on the new Apple Silicon (ARM-based) Macs and and also runs natively on Intel Macs: we distribute the software as a “Universal Binary”, giving you the maximum performance and flexibility.
Mac and Windows versions share the same binary file format, and similar feature sets, making cross-platform working and collaboration easy.