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Introducing SingleCrystal 4.1

Mac Universal Binary

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 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.

What's Changed Since Version 3?
  • All-new, 64-bit multi-core application.
  • Compatible with macOS 13 "Ventura".
  • Universal Binary: runs natively on Apple Silicon & Intel.
  • Multi-pattern simulations.
  • Powder diffraction rings.
  • Kikuchi Lines.
  • Real-time parameter control.
  • Live Intensity Mode (with CrystalMaker 10.5).
  • Create new simulations from scratch.
  • Live Profile tool: display diffraction "cross-sections".
  • Scale bar (fully customizable, with Inspector).
  • Customizable stereogram, with Inspector.
  • Multiple "Undo" and "Redo" levels per window.
  • Integrated crystal structures library, with search
  • Colorize observed diffraction data.
  • Searchable Reflexions List, integrated into document.
  • Improved Grid: easier to position and control.
  • Touch Bar interface (MacBook Pro).
  • Haptic feedback (Mac): feel your reflexions!
  • Dark Mode (Mac).
  • Spaces and Full-Screen Mode (Mac).
  • Full Preferences control, via a dedicated panel.
  • File thumbnails and previews (Mac & Win)
  • Learn More...

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

Simulating Kikuchi lines for a cubic crystal, with a stereographic projection of symmetry-related planes on the right.

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

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.

Simulation of powder rings with single-crystal spots

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.

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.

Touch Bar layouts for Mac version

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 and observed (and colourised) TEM pattern

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

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.)

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.

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.

Stereogram Features in SingleCrystal 4
  • 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.
Cubic stereogram showing selection, pole tips and measurement

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.

Searching for crystal structures in the integrated structures library

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

Live Rotation Mode: rotating a structure in CrystalMaker (left) causes its diffraction pattern to rotate in SingleCrystal (right) - and vice versa.

Live Intensity Mode

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

Mac logo Windows 11 Logo

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 Native Software Matters for Mac Users

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 4:-

  • 64-bit "Cocoa" application: works with the latest "Ventura".
  • Universal binary: native code on M1/M2 & 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.
  • 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.
  • Apple Help - with search.

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 4 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 4 can simulate powder diffraction rings, we recommend CrystalDiffract 6 for conventional x-ray & neutron powder diffraction profiles.

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