CrystalMaker 11.5

Software Relaunch Adds Shapes, Grow Tool, Angles Explorer and so much more...

17 February 2025

Today we are re-launching all our software, spearheaded by a massive upgrade to CrystalMaker 11.5.

After six months of development, CrystalMaker 11.5 is finally here! This is no ordinary software update: it's a whole new product. Key new features include:-

• Crystal Shapes. CrystalMaker 11 is now a fully-fledged crystal morphology program, allowing you to readily add symmetry-related lattice planes, reposition them en masse and define shapes from their intersections. You have the option of colouring faces, setting opacities, isolating atoms within the shape, and resizing the shape to fill the available plot region.

• Re-engineered Planes Inspector. To make crystal shape design as simple as possible, the Planes Inspector has been completely redesigned. It now includes the option of an hierarchical display of symmetry-related planes and includes a new bottom bar with extensive drop-down menus and the option of "Shape" and "Group by Folder" modes.

• Angles Explorer. The Distance Explorer now has a new option to show the range of angles around selected atoms. This is implemented as a secondary angles search, following the distance search. Both Distances- and Angles- Explorers now also provide visualization of any selected measurements, directly with your crystal structure.

• Grow Tool. This new tool allows users to adjust the range by clicking-and-dragging with the mouse. Dragging from the centre outwards expands the range along that direction; dragging inwards contracts the range. Keyboard modifiers allow constrained growth with or without range extension along other axes.

• Modelling Improvements. Extensive changes have been made to CrystalMaker's modelling engine, resulting in better relaxation, faster performance, improved feedback and greater flexibility.

• New QuickLook plugins (Mac). CrystalMaker documents can again show thumbnails and, when selected, previews.

  The old mechanism used by CrystalMaker versions 10 to 11.1 is no longer supported by Apple. Consequently, we have had to develop a new plug-in architecture that works with the latest macOS Sequoia.

• Workaround for Annoying Sequoia Startup Dialog. Upon launching CrystalMaker 11.0 or 11.1 on macOS 15 "Sequoia", a system-generated alert would appear, claiming that "CrystalMaker needs to access data from other apps". This turned out to be caused by Apple unilaterally changing a setting at their end, thereby invalidating most third-party developer shared settings. The program will now ask you to enter your licence code once more; thereafter, you shouldn't be bothered by system-generated messages.

• Improved Gallery Window. The Gallery window sports a new look, with icons for each group in the sidebar. New groups have been added for "Morphology" (a library of crystal shapes), "Volumetric" (examples of volumetric data sets shown in a crystal structural context), "Red-Blue Stereo" and "Stereo Pairs". The window also includes 7 new video tutorials, covering new topics such as Auto Range, Grow Tool, Angles Explorer and crystal shapes.

In addition to these standout features, CrystalMaker 11.5 includes numerous productivity and stability enhancements. Learn more about these changes, watch the new video tutorials - but most important of all, download the software today!

SingleCrystal 5.2

Major Update Features Enhanced Auto Grid, Stereogram, QuickLook Plugins and More...

17 February 2025

SingleCrystal 5.2 is a very-major update that significantly enhances our unique "Auto Grid" measurement and auto-indexing as well as providing new functionality, documentation and improved Mac support. Key features include:-

• New Auto Grid Algorithm. SingleCrystal 5.2 features a re-engineered "Auto Grid" algorithm. This addresses an issue that prevented some patterns from having their periodicities identified, and gives more reliable (and precise) results via multi-grid averaging. Other changes include an improved Stereogram display with the option to show only South-hemisphere projections and improved display of poles. Observed intensities are now automatically tabulated, and a new Output Log provides detailed information about program operations such as grid fitting.

• Improved Stereogram. The Stereogram now includes a new option to only show South-hemisphere projections, and these poles now have a smarter appearance; the mini stereogram also adapts to these settings.

• Tabulated Observed Intensities. The Reflexions List now automatically displays any observed peaks: their positions and intensities (using whatever default settings have been specified for peak markers).

• Output Log. Added an "Output Log" command to the View menu. This displays a new text output window. It includes more detailed information about program operations, including grid fitting.

• Improved Gallery Window. The Gallery window has been redesigned and we have added four new video tutorials, covering the Auto Grid, Diffraction in 3D, Brillouin Zones and Fourier Transforms.

• QuickLook Plugins. Following Apple's removal of the old QuickLook preview and thumbnail mechanism, we have come up with a replacement, using a new plugin architecture.

• Workaround for Annoying Sequoia Startup Dialog. Upon launching SingleCrystal 5.0 or 5.1 on macOS 15 "Sequoia", a system-generated alert would appear, claiming that "SingleCrystal needs to access data from other apps". This turned out to be caused by Apple unilaterally changing a setting at their end, thereby invalidating most third-party developer shared settings. The program will now ask you to enter your licence code once more; thereafter, you shouldn't be bothered by system-generated messages.

In addition to these standout features, SingleCrystal 5.2 includes numerous productivity and stability enhancements. Learn more about these changes, watch the new video tutorials - but most important of all, download the software today!

CrystalDiffract 7.1

Major Update with Interface Redesign, New Tools, Pattern Subtraction, Sequoia Workarounds...

17 February 2025

CrystalDiffract 7.1 is a very-major update with new tools, interface design, documentation and Mac compatibility. Major changes include:-

• Toolstrip. CrystalDiffract now has its own toolstrip, similar to that used by SingleCrystal and CrystalMaker. This makes it easier to access the modal screen tools as well as the screen overlays. The old popover controls have been removed.

• Move Tool. We now have a fourth tool, which allows users to click-and-drag a pattern. If it is a crystal pattern or simulated mixture, the pattern can only be moved up or down; if it is an observed pattern, it can be moved horizontally as well.

• Improved Toolbar. By moving commands to the toolstrip, more space is available in the toolbar. New default controls include: Zoom In/Out, Stack/Collapse, Range, Film/Graph.

• Add/Subtract Patterns. New commands to add or subtract selected patterns have been added. Adding patterns works when two or more patterns are selected; subtracting patterns requires two patterns to be selected. In either case, a new observed pattern is added and made visible.

• New Diffraction Database. We have replaced the old diffraction database with a new one, based on the complete C.O.D. This now has over 500,000 structures (an additional 18,000 structures compared to the old one). This is not the full C.O.D. as our quality criteria result in some (ca.2300) structures being rejected.

• Colour Popovers. All Colour buttons in the Display Inspector have been replaced by popover controls, allowing rapid selection of colours from a palette.

• Improved Gallery Window. The Gallery window sports a new look, with icons for each group. In addition, two new video tutorials have been added, covering "Pattern Subtraction" and "Scrolling and Zooming".

• Workaround for Annoying Sequoia Startup Dialog. Upon launching CrystalDiffract 7 on macOS 15 "Sequoia", a system-generated alert would appear, claiming that "CrystalDiffract needs to access data from other apps". This turned out to be caused by Apple unilaterally changing a setting at their end, thereby invalidating most third-party developer shared settings. The program will now ask you to enter your licence code once more; thereafter, you shouldn't be bothered by system-generated messages.

In addition to these standout features, CrystalDiffract 7.1 includes numerous productivity and stability enhancements. Learn more about these changes, watch the new video tutorials - but most important of all, download the software today!

Exhibition in Strasbourg!

E-MRS Spring Meeting

11 June 2025

Petite France, Strasbourg. Photo © David Palmer, 2018

We returned to the European Materials Research Society in Strasbourg - our first trip post-COVID. This turned out to be a very-successful event, with a growing sense of confidence in the society and its delegates. We will return!

See us in Prague!

Goldschmidt 2025

11 June 2025

Prague Castle, from the Charles Bridge. Photo © David Palmer, 2011

We are looking forward to meeting you in scenic Prague, during the Goldschmidt conference (co-hosted by the European Association of Geochemistry and the Geochemical Society). This will be our second time in Prague (the first was back in 2011). You'll find us in a prime position in the dominant corner of the exhibits hall, booth 30. Show hours are:-

Sunday, 6 July:	17:00 - 19:00	← Opening reception
Monday, 7 July:	10:00 - 19:30
Tuesday, 8 July:	10:00 - 19:30
Wednesday, 9 July:	10:00 - 19:30
Thursday, 10 July:	10:00 - 19:30

We'll have a team of three at this event, with our materials modelling scientist, Dr. Min Gao also giving a talk on the Tuesday morning. Come and meet all of us at the show!

CrystalMaker Morphology^®

You can now design 3D crystal shapes, edit their morphologies and show their surface structures.

17 February

CrystalMaker 11.5 features a new Lattice Planes inspector with the ability to rapidly define 3D crystal shapes. You can build your own shapes, using the built-in symmetry to add complete sets of faces ("crystal forms"), then adjust the relative sizes of each form. The resulting shape can be combined with the underlying crystal structure, thereby making it easier to understand relative stabilities of different surface arrangements.

A selection of crystal shapes included with CrystalMaker.

Here's how to build your crystal shape:-

1. Start by loading the appropriate crystal structure. This provides the essential symmetry and unit cell information.

2. Next, navigate to the Planes inspector.

3. Double-click anywhere in the list to add planes (or click the + button). The editing dialog that appears includes the option (recommended) to add symmetry-related faces.

4. Click the Group (folder) icon in the inspector's bottom bar to group planes by symmetry. You can now editor an entire group of symmetry-related planes using its "folder" row.

5. Click the Shape icon in the inspector's bottom bar to enable "Shape Mode". Now, only the inner region defined by the lattice plane intersections, will be shown.

6. Use the Position sliders/text fields to specify how well-developed each face is (remember to specify Absolute distances here, not relative ones). A larger distance (from the face to the centre of the crystal) results in smaller faces; reducing the distance makes faces larger.

7. Use Resize button to grow your shape to fill the available plot range. (You might want to expand the plot range too.)

8. Use View button's drop-down menu to hide all atoms outside your shape. (Remember to reduce the shape's opacity so you can actually see the atoms inside - you'll find a global opacity setting on the Actions drop-down menu.)

Want to show twin relationships? Simply built two separate crystals in the same document, and make them both visible. You can use the standard procedure for manipulating each domain individually (e.g., lock one shape using its Sidebar lock button, then rotate or move the other shape).

Crystal Shapes in SingleCrystal™

You can now design 3D crystal shapes, edit their morphologies and make measurements too.

29 January 2024

In addition to visualizing diffraction in 3D, SingleCrystal can also display crystal morphologies. You can build your own shapes, using the built-in symmetry to add complete sets of faces ("crystal forms"), then adjust the relative sizes of each form. The resulting shape can be rotated, scaled and measured interactively.

A selection of crystal shapes included with SingleCrystal.

Here's how to build your crystal shape:-

1. Start by loading the appropriate crystal structure. This provides the essential symmetry and unit cell information.

2. Next, choose: Simulate > Crystal Shape. If you haven’t already defined any faces, then a default, unit cell shape, is shown.

3. Add any additional faces using the Faces inspector: click the + button (bottom-left-hand corner) to show an editing dialog; notice that there is the option (recommended) to add symmetry-related faces.

   You can also use the Shape inspector’s Generation group to specify a "standard set" of {100}, {110} and {111} planes, or to request a unit cell shape.

4. Use the Distance sliders/text fields to specify how well-developed each face is. A larger distance (from the face to the centre of the crystal) results in smaller faces; reducing the distance makes faces larger.

5. Use the Shape inspector to set the colouring scheme, opacity and saturation for your faces; display edges, face normals and Miller indices; move your shape away from the screen centre (useful for building twins)

Measurements. You can measure your crystal using the toolbar's Arrow tool:-

• Hover over a face to display a Face Tip. Expand the face tip to get information on the surface area and number of vertices.

• Click a face to select it; shift-click on a second face to measure its included angle with the first face.

• Shift-click on vertices to measure their distances and included angles.

Want to show twin relationships? Simply built two separate crystals in the same document, and make them both visible. You can use the standard procedure for manipulating each domain individually (e.g., lock one shape using its Sidebar lock button, then rotate or move the other shape).

Happy Birthday Macintosh!

The Mac is 40 years old - and we've been supporting it for three-quarters of that time

25 January 2024

In today's world of touch screens and mobile devices, desktop computers such as the Mac seem rather staid and traditional; but it wasn't always that way. Forty years ago the personal computing revolution had yet to really take off - and it took a small beige box to really set the world alight.

The Macintosh was the first computer that put real people first - rather than acting as a glorified typewriter or abacus. Steve Jobs unveiled this compact computer at the Apple shareholders' meeting on 24 January 1984. It brought advanced computer graphics and a versatile multi-window operating system to the masses, and set about the revolution in personal computing that continues to this day.

A selection of printed CrystalMaker User Guides over time.

The earliest Mac had a bitmapped black-and-white screen. It took many years for high-resolution colour screens to emerge and for CPUs and GPUs with sufficient power to allow for interactive 3D graphics. And so it was, in November 1994, that CrystalMaker 1.0 was released, sold through the University of Cambridge to a graduate student in the Materials department.

The software had been developing several years previously, when our company's founder Dr. David Palmer was a research fellow at the Geophysical Laboratory in Washington, DC: inspired by the lab's visionary director - himself a keen Mac user - Charles T. Prewitt. Fast forward a few years and faced with revitalising a dry and dusty lecture course, CrystalMaker came into being, allowing complex mineral structures to be visualized with consumate ease and - this is the critical part - readily simplified via structural proxies: polyhedra in place of coordination groups. The combination of 3D visualization and a means of understanding complexity in terms of basic building bricks has proved fundamental to the software's success in both teaching and research.

Now, as we approach our 30th anniversary, we celebrate the launch of CrystalMaker 11: moving beyond mere visualization into crystal energy modelling. In the same way that the humble Macintosh transformed computing from an arcane niche to a mainstream workhorse, so we hope that our own easy-to-use tools and seamless workflow will help to open up the specialised world of computational chemistry: empowering real scientists to solve difficult problems with consumate ease.