Introducing SingleCrystal 5
Runs Natively on
Apple Silicon
and Intel
From the classroom to the laboratory to the synchrotron: SingleCrystal is the easiest way to visualize and understand diffraction and morphological properties of crystals. SingleCrystal lets you simulate multi-phase X-ray, neutron and electron diffraction patterns, display reciprocal lattices (in 2D or 3D), visualize Brillouin zones 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.
- Streamlined document interface.
- Document notes.
- Floating "Mini Stereogram".
- Diffraction in 3D.
- Brillouin zones.
- Fourier transforms.
- Crystal shapes.
- Auto grid.
- Auto-index patterns list.
- Phase ID.
- Peak detection & measurement.
- Auto-index Laue patterns.
- Import DM3/DM4 files.
- Levels histogram & gamma control.
- Advanced scattering factors.
- Lossless image compression.
- Image cleanup.
- Supports macOS 14 "Sonoma".
- Learn More [PDF]...
Crystal Shapes
SingleCrystal lets you build crystal shapes quickly and easily. Just enter one or more faces and let SingleCrystal calculate their symmetry-relations. Click-and-drag slider controls to set the face positions ("Wulff Construction") then you can measure interfacial angles or vertex relationships.
Since SingleCrystal is a multi-pattern/structure program by design, you can combine multiple shapes to compare chiral effects (e.g., left- and right-handed quartz), or to understand twinning relationships, such as this "Carlsbad Twin" in potassium feldspar:-
Carlsbad inter-penetrant twin in K-feldspar.
Stereographic Projections
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.
- Add arbitrary poles as vectors or plane normals.
- Add symmetry-related directions.
- Automatically add all poles to a maximum index.
- Group poles by symmetry or N-value.
- Colour individually, by group, by symmetry, or by N.
- Toggle labels, traces (great circles) on or off.
- Display small circles around any pole.
- Customize visibility and labelling of South projections.
- Customize line widths, pole sizes and fonts.
- Option of Miller-Bravais (four-index) notation.
- Optional stereonet with rotation dial.
- Pole tips show bearing & elevation.
- Double-click a pole to set view direction.
- Measure angles between any pair of selected poles.
- Display zone and zone axis for any pair of selected poles.
- Click-and-drag stereogram to rotate crystal.
- Maximize stereogram for detailed working.
- "Mini Stereogram" provides handy orientation guide.
- Export stereograms as pixel or vector images.
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.
Fourier Transforms
You can instantly generate a Fourier Transform from any displayed image or diffraction pattern. Alternatively, you can show an interactive Fourier Transform view as you work. The Fourier Transform pane even has its own scale bar and ruler: a great way to understand reciprocal relationships.
SingleCrystal includes an extensive library of Fourier Transform "masks" and patterns, designed to reinforce teaching on "optical" diffraction and the concept of "convolution".
Interactive Fourier Transform (right) for an image (left). The Fourier Transform is colour-coded by intensity. Note the scale bars in each view.
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.
Live Diffraction
SingleCrystal 5 is designed to work with CrystalMaker 11, 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.
Multi-Phase Diffraction
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.
The 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. You can also edit colouring, transparency, labelling, systematic absences, fonts, magnification and positioning - all in real time.
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).
Reciprocal Lattices & Brillouin Zones
You can visualize weighted reciprocal lattices in 3D, with your reciprocal lattice points sized and/or coloured by intensity. Add reciprocal lattice planes, vectors and cones (representing small circles about a given reciprocal lattice vector). Use the sophisticated depth fading controls to visualize slabs of reciprocal space. Plus, use the Arrow tool to measure individual reciprocal lattice points or distances between groups of reciprocal lattice points in 3D.
Weighted 3D reciprocal lattice.
SingleCrystal lets you visualize the first Brillouin Zone for any crystal structure. The zone is shown as a 3D model using Apple's native "Metal" or Microsoft's native Direct X technology. You can see the relationship between the zone and its neighbouring region of reciprocal space. Identify the positions of vertices, edge- and face centres. Define a trajectory by shift-clicking on points.
The first Brillouin Zone for a Cubic F structure.
Interactive Manipulation & Measurement
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 models from 2016 to 2023. Whilst no longer included on newer models, our Touch Bar integration demonstrates our commitment to writing 100% native code for the Mac. We relish the opportunity to work closely with Apple to deliver the best-possible user experience for our customers.
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 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 click the Auto Fit button and the Grid instantly snaps into place, over your observed pattern. (Alternatively, you can manually resize the grid by dragging its arms). Then 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.)
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 11 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 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.
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.
Why do Mac users love their computers so much? It's partly due to the hardware and software integration: making usability so much easier and more intuitive.
When it comes to independent Mac software, developers can take advantage of Apple's hard work to create elegant, intuitive and efficient applications - or at least, they can if they do it properly...
Fake Software
The problem is that many scientific programs that "run" on the Mac aren't really Mac programs at all; they are ports of Windows or Linux programs that are emulated on the Mac, using third-party utilities such as Qt, wxWidgets or Java.
These programs use "lowest-common-denominator" designs ("jack-of-all-trades, master-of-none"): you can get some things done, but nothing is done well. They work against the system, not with it; relying on translators all the way. The result is poor performance and a weird, non-standard (and often diabolical) user interface.
And as for compatibility? Well, you're trusting that both the software developer and the developer of the emulator is going to stay in business (and/or funding) long enough for you to get some useful work done. And the internet is littered with abandoned software projects like these.
This begs the question: why go to all the expense of buying a Mac, only to spend your valuable time working as a second-class citizen?
Think Different
We believe Mac users deserve better, and so we do things properly. We are registered with Apple as Mac developers and use only official developer tools and application programming interfaces (APIs). All our Mac code is developed exclusively in Apple's "Cocoa" environment, resulting in 100% pure native Mac code.
As a result, our software integrates perfectly with your operating system, delivering the best performance and a joyful user experience.
Delivering on our Promises
Here are a few examples of well-loved Mac features you'll find in the latest SingleCrystal:-
- 64-bit "Cocoa" application: works with the latest "Sonoma".
- Universal binary: native code on Apple Silicon (M-series) & Intel.
- Code-Signed, Sandboxed, Notarized: keeps your Mac safe.
- Bundled app: everything in one place; no installer required.
- Multi-core design: scales with your system.
- Retina Graphics.
- Hardware-accelerated "Metal" 3D graphics.
- Multi-Touch rotation and zooming.
- Touch Bar interface for MacBook Pro: fully customizable.
- Standard Mac toolbar design: fully customizable.
- Haptic Feedback (feel your reflexions as you measure them).
- Dark Mode.
- Full-Screen Mode and Spaces support.
- Quick Look previews.
- Finder thumbnails.
Beauty is in the Details
You won't see this attention to detail in other programs - certainly not the "fake" software that clutters the internet - but beauty is in the details, and having us focus on making a really great Mac experience helps you justify your choice of the Mac platform.
So go ahead, give your Mac the software it really deserves: honest, genuine, 100% native. It's the best for the best.
Try it out for yourself: Download SingleCrystal 5 for Mac or Windows today. Plus, learn how our low-cost, flexible site licensing helps empower your research and enthuse your undergraduate students.
Need X-Ray Powder Diffraction? Whilst SingleCrystal can simulate powder diffraction rings, we recommend CrystalDiffract 6 for conventional x-ray & neutron powder diffraction profiles.