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.
"Crystal Shape Mode" isolates the inner region formed by the first intersections of any visible lattice planes. Toggle this mode on or off using its button at the bottom of the Planes Inspector (see below).
Auto-scale shapes to fill the available plot range (or manually scale via a slider control). These controls are visible in a popover, when the Planes Inspector's Resize button is clicked).
Colour faces by symmetry, numbers of vertices, or individually.
Define a global opacity, via the Planes Inspector's Actions > Set Opacity submenu.
Hide all atoms outside the crystal shape. This then allows surface structures to be readily observed.
"Live Shape Mode" allows crystal shapes to be resized in real time, together with their contained structures.
As a multi-structure program, CrystalMaker lets you combine multiple shapes to visualize twinning relationships and other details.
Please see the extensive library of crystal shapes included in the Morphology group of the Gallery window. You may also wish to refer to our two new video tutorials on crystal shapes: Crystal Shapes: Basics and Crystal Shapes: Advanced.
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.
New "Add Plane" dialog allows faster entry with the option of instant generation of symmetry-related planes.
"Folder Mode" groups symmetry-related planes.
New Position sliders with distance limits and rollover mode.
Show positions in relative or absolute (Å) units.
Specify positions relative to crystal centre or origin.
Opacity slider included in Colour popover.
Miller-Bravais Indices option. (This option is currently set as a preference and so isn’t explicitly stored in the document or any crystal. Users can set the value using the Lattice Planes tab of the Model pane of the Preferences dialog, or via the “Actions” popup in the Planes Inspector.)
New commands to select or de-select all lattice planes have been added to the Planes Inspector's Actions menu.
The Planes Inspector is now closely related to the "Poles Inspector" in SingleCrystal 5. Both can allow hierarchical groupings and collective editing of "folder groups" - an essential prerequisite for easy editing of crystal shapes.
For a quick introduction to the new interface and functionality, please see the new video tutorial, Planes Inspector.
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.
Users can switch between distances, pdf and angles via the display mode segmented button in the Distances Explorer toolbar. Alternatively, a new menu command, Measure > Angle Distributions, accomplishes the same thing, opening a new "Angles Explorer" window (i.e., Distances Explorer in angle mode).
Note that both the Distances and Angles Explorers provide visualization of distances and angles in the crystal structure associated with the distance explorer window.
For a quick introduction to this new feature, please see the new video tutorial, Angles Explorer.
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 are as follows:-
Shift: constrains range change to horizontal or vertical screen axis.
Option: mirrors range change left and right (or top and bottom)
Command: >equal range changes horizontally and vertically.
Note that, to differentiate the Range command from the Grow Tool, the Range command has a new toolbar icon.
For a quick introduction to this new feature, please see the new video tutorial, Grow Tool.
Modelling Improvements. Extensive changes have been made to CrystalMaker's modelling engine, resulting in better relaxation, faster performance, improved feedback and greater flexibility.
Updated modelling files help prevent negative vibrational modes for some organic structures and also makes it possible to relax complex ZIFs.
We have added a new option to fix cell parameters during relaxation. This has been added to the Simulation pane of the Preferences panel (by default, this option is turned off).
During the simulation process, references to the potentials used are printed in the Output Log.
Vibrational properties can be now be calculated for structures containing "dummy atoms" (e.g., zero-occupancy sites added to provide massive polyhedra, or at the centres of rings).
Improved Synchronize Command. The Plot range and Plot centre checkboxes are no longer disabled when the "match atoms individually" option is active. The atom range option is, however, disabled in "molecule mode".
A new checkbox allows Atom visibility to be explicitly synchronized. In previous versions of the program, atom visibility was treated the same way as other atom properties: colour, style, etc. Now it is treated separately, so that one can work with a copy of structure with only certain atoms visible, and have properties synchronized with the original structure - without causing all other atoms in the original structure to be hidden.
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 their naming convention for shared application groups, so that our shared settings folder - as used for multi-user group and site bundles - was no longer authorised.
Sadly, the only way around this was to adopt Apple's new naming convention. This means that Mac users with group or site bundles will need to perform a once-only re-licensing of one of the programs in the CrystalMaker Software suite. Once complete, the system shouldn't bother you again and all the other applications will also be able to run.
New Quick Look plug ins. 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.
Thumbnails have been redesigned to work with the square document icons in "Sequoia" (previously, icons were rectangular). We now crop the source image into the destination rectangle, so it fills the frame completely, without any ungainly white space.
Previews use a similar scheme to CrystalDiffract 7, but instead of showing a single image, we tile a series of images corresponding to the individual pattern previews. This tiled layout is preferable to the old array of low-resolution images used by earlier versions of the program (and CrystalMaker).
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 Gallery also includes 7 new video tutorials:-
Auto Range
Grow Tool
Angles Explorer
Phonons Explorer
Planes Inspector
Crystal Shapes - Basics
Crystal Shapes - Advanced
Improved User’s Guide. Reorganised the guide, moving the contents of the previous Chapter 12: Simulation to a new Appendix D: Energy Modelling. In its place, the "Simulation" chapter now includes the general simulation information that had been in Chapter 11: Measurement. The "Measurement" chapter now includes information on the new Angles Explorer.
The "Troubleshooting" appendix has been improved by subdividing the troubleshooting tips into Mac- and Windows-specific issues. The former includes information about "Gatekeeper" and the need to move applications once they have been downloaded. This information is also now included in Chapter 2: Getting Started.
Miscellaneous Changes. This version includes miscellaneous improvements and occasional bug fixes.
Added a new "Rhombohedral to Hexagonal" option to the Presets popup in the Unit Cell Transformations dialog. This provides a handy way to transform from a primitive, rhombohedral unit cell, to an hexagonal unit cell.
Lattice plane edges now respect the user-specified opacity. (Previously, the opacity only applied to the colour fill, and not to the edges - which were always shown opaque.)
Added a new "Hide Visible Atoms" command to the Range menu (which becomes "Show Hidden Atoms"). This is particularly useful when defining crystal shapes.
The Distance Explorer now saves minimum and maximum search distances as preference keys. The maximum search distance is now reduced from 10 to 5 Å. In addition, the Angles Explorer allows different bin sizes for distances and angles; these are also recorded as defaults.
Distance and Angle explorers now use a search field and have a close box. These are provided in a header bar, above the list output.
Improved Distance Explorer mode selection. The segmented button now has titles displayed underneath, via a custom segmented control.
Distance from plane command now displays signed values (again), apart from the mean and standard deviation, which are computed from unsigned values.
Improved Planar Packing Factors. The results are now listed in descending order of packing density (rather than being presented in terms of the lowest N value, where N = h2 + k2 + l2. The output also includes a header and a “ratio” column (which is actually an inverse ratio) for use with a Wulff Construction.
New command shortcut for Auto Scale: cmd-0. This is consistent with other graphics programs and replaces the former shortcut, cmd-shift-L, which appears to have been hijacked by the system!
Scroll wheel (and trackpad two-finger gesture) now scales the plot, if the Magnify tool is selected. If the Move tool is selected, the horizontal and vertical scroll wheels can be used to move the plot.
Improved moved tool constraints. We use the same algorithm for constraining movements to be horizontal or vertical, as for the new Grow tool. This uses the first mouse movement since the mouse was clicked to choose horizontal or vertical; we then set two booleans and use this until the mouse is released.
Changed the keyboard shortcut for the Distance tool from “R” (now used by the Grow tool) to “S” for “Screen Distance”.
Added an (optional) Grid button to the toolbar.
New option to show multiple structures in same window. If an array of structures is passed to the program (e.g., via CrystalDiffract 7.1’s Visualize Crystal Structure(s) command, or if the user has double-clicked a selection of files) then there is the option of showing all non-document files in the same window.
New preference to open multiple files in the same window. This is part of the File Import group in the General pane of the Preferences window.
Replaced preference to “Show Repaired Cell” on file import with a new preference to auto-set the plot range. This should help users with molecular crystals.
Export Graphics format, magnification and transparency are now saved in our preferences and restored next time the program is launched.
Improved lattice plane movement. When defining the plane distance (from the centre) we were treating opposite indices the same, thus (111) and (-1 -1 -1) would move in the same direction. We now ensure that distances refer to offsets from the centre, along the direction of the plane normal. Thus, opposites will move in opposite directions. This is an essential prerequisite for defining crystal shapes.
New background colour for the Notes and Keywords pane. These now use the text background colour, to emphasize that these are user-editable fields. The Info pane remains the same as before.
Added workarounds for weird macOS Sequoia graphics glitches which could leave "hidden" atoms still visible.
Fixed a bug with the Gallery window whereby if a text file was opened from the “Recent Files” section, two copies of the structure would be shown in the resulting document!
Fixed a bug with Auto Range for sulphates. We were automatically classifying S and Se as anions (negative ions), meaning that they would be hidden during the Auto Range algorithm. The algorithm now treats them as being cations (positive ions); in addition, it will ensure that any anions that were previously visible, will remain visible.
Fixed an issue with merging sites that have the same fractional coordinates but different site occupants. Normally this would work, but if the resulting occupancy sum exceeded 1.0 (which might happen because of limited numeric precision) then the merge would fail.
Fixed a bug with the crystal Info display. The number of formula units per cell (Z) was incorrect for monatomic structures.
CMTX “BRNG” cards now work. These cards had been introduced late in the life of version 10 and didn’t make it to the version 11 release. They are now fully supported.
Bond Inspector histograms now adapt to “Dark Mode” and will use white for histogram columns (as opposed to black in “Light Mode”).
Fixed a bug with the window tab bar being toggled. This would draw over the top of the content view. If the window were resized, then the display would be correctly updated—but on hiding the tab bar, there would be a gap.
Fixed a bug with the Phonons Explorer. If the ending point of the dispersion curves was the “gamma point” {0, 0, 0} then our curves weren’t plotted correctly.
Fixed potential memory corruption for hexagonal crystals when using the Planar Packing Factors calculation.
Fixed a bug with rotating a molecule in the Packing Explorer.
Fixed a bug with auto scaling/centring when no atoms are visible. Crystal structures now use the maximum dimension of the current plot range as a fallback. This means that crystal shapes (as defined by lattice planes) can now be scaled, without defaulting to a 1 Å distance.
Improved Distance Explorer. The Distance Explorer window has been given a major overhaul in this release, with a clearer display and more-intuitive operation.
The Toolstrip is now left-aligned. The toolbar includes buttons to toggle the Output pane and the Sidebar. The "Search From" and "Search To" are now drop-down buttons. The PDF sidebar now uses tabs instead of radio buttons and the colour and Actions buttons appear next to the relevant tab We have also streamlined the list content, removing any "dummy elements".
Improved Document Interface. The document window gets some general interface tweaks designed to improve the overall user experience.
The Atoms Inspector now has a neater bottom bar with improved icon spacing. The Polyhedral Style popover (visible when clicking on a Polyhedral style in the Atoms list) now shows more detailed tool tips for atom-sphere styles, with tips on how to set the actual sphere style.
We have streamlined the Planes Inspector's bottom bar, removing the "hkl" popup and moving its Invert Indices command to the Actions popup.
The Output Log now uses a dynamic icon for the horizontal/vertical toggle control: this changes according to the layout mode.
Miscellaneous Changes. This version includes miscellaneous improvements and occasional bug fixes.
The Transform > View Direction > Parallel to Lattice Plane command is now enabled when more than one lattice plane is visible; under those circumstances it behaves just as the Planes Inspector's View Parallel command. The latter now shows an alert if no planes are selected.
CIF import is slightly faster, thanks to optimized text loading.
Fixed a problem with the Reflectance Group in the Extras inspector. Resetting the pane’s values to defaults caused some parts of the program to become unresponsive.
Fixed a rare bug with the Add Centroid command which could lead to a crash.
Fixed a potential crash during crystal relaxation caused by a null information string.
Infrared Spectra for Crystals. CrystalMaker can now simulate IR spectra for crystals. The results are displayed in the same Vibrations Explorer as for molecules.
Note: in order to differentiate between IR spectra and Phonon modes, the former Vibrations Explorer menu command has been renamed as: Vibrational Spectra. Each command now has a dedicated toolbar button available (right-click on the toolbar to customize its content and add the Phonons button if required).
Redesigned Model Inspectors. The Model inspector (Atoms, Bonds, Planes, Volume) now includes a footer bar. This includes standard controls to add (+) or remove (-) items, plus a list sorting control on the right-hand side.
The original Actions drop-down menu button (ellipsis icon in a circle) has been replaced by separate popups for individual inspector panes:-
Atoms Inspector:
Bonds, Planes, Volume inspectors:-
Improved Menu Layout. Following feedback from users, we have made changes to the menu arrangements and naming.
The Calculate menu has been renamed Measure, so as to avoid confusion with the Simulate menu.
The diffraction commands are now hosted on the Simulate menu.
Moved the Selection Info submenu from the Calculate menu to the Selection menu and renamed it as Get Info.
Moved the separate Repair Molecules and Repair Bonding menu items into a new Repair submenu. This makes the Selection menu easier to parse.
The various "Isolate" commands are now on a new Isolate submenu, although simply selecting the submenu will execute the Isolate Selection command (as a shortcut). Regrouped items to make the menu easier to navigate.
Improved the Range menu: Moved the Trim to Selection item to the top group; added a new Reset Range item. Rearranged the various "Show" items from small (Asymmetric Unit) to large (Repaired Cell).
Faster Modelling. Crystal and molecular modelling operations have been dramatically accelerated, thanks to smarter algorithms and multi-processing. Basic setup steps are also now performed in the background, thereby freeing up the user interface for work in other windows.
Improved "Show Molecular Cell" algorithm. The old code could end up showing multiple molecules when only one was needed. This was because it showed the asymmetric unit and then repaired any fragments; if the asymmetric unit display were just a single molecule, then the program would end up generating more molecules than were needed.
Our new algorithm pauses after showing the asymmetric unit, to count the number of visible molecules. If there is only one, no more action is needed. If there have several, the fragments are repaired; the program then cycles over the resulting molecules, hiding any that are "duplicates" (i.e., matching the same sites in an existing molecule) so that only unique molecule(s) are shown in the final display.
Note that this algorithm is more useful than the Show Molecular Cell command as it focuses on a single molecular unit - rather than the full contents of one unit cell.
It is also more useful than the Show Asymmetric Unit command as it will cope with sites split between multiple molecules (e.g., if a molecule straddles the cell boundary and its sites’ fractional coordinates are adjusted to make them all positive).
In most cases, the new algorithm will give the full contents of the crystal's asymmetric unit, but optimized to show one or more intact molecules. In some rare cases, where there is intra-molecular symmetry, one may end up with more atoms than in the asymmetric unit (e.g., a benzene ring with perfect 6-fold symmetry centred at the origin), but there is the advantage of showing an intact molecule and not just a single atom!
Smart Auto Range. This version merges the Auto Range, Show Repaired Cell and Show Molecular Cell commands into a single Auto Range command.
This command will choose either: Show Repaired Cell (for a framework structure) or Show Molecular Cell (for a molecular crystal).
(Note that the old "Auto Range" command was essentially the same as the "Show Repaired Cell" command, but without hiding the extraneous atoms.)
Graphics Compatibility Improvements. Our graphics shaders and other 3D rendering code have been revised to ensure compatibility with the "moving goalposts" of macOS "Sonoma" and the built-in graphics capabilities of "Apple Silicon" (M-series processors)).
Recent changes in Apple graphics technologies had caused volumetric data textures to appear posterized. Furthermore, translucent elements - including unit cell faces and lattice planes - appeared mottled. Thanks to our revised code/graphics workarounds, drawing should now appear correctly regardless of graphics hardware/OS changes.
Nested Keywords. The Info inspector can be used to create nested keywords, for display as group/subgroup items in CrystalViewer. Users should enter a colon as a path delimiter (e.g., Mineral:Silicate:Feldspar).
Miscellaneous. This version includes miscellaneous bug fixes and enhancements.
We have clarified the choice of pre-set atomic radii for the Atoms Inspector, replacing a myriad of tabulated options with the best options for each of three categories: Ionic, Covalent or van-der-Waals. This should make it easier to quickly reset the current structure's display and facilitate automatic bond generation.
Added a new Pair Distributions command to the (newly-renamed) Measure menu. This displays a new Distance Explorer window in "PDF" mode.
Improvements to Output Log so it can be displayed for smaller window sizes.
Truncated the Distances & Angles menu output so it now shows just these data, without superfluous cell parameters, coordinates, etc. (which are handled by other output commands).
Renamed the toolbar’s Orient button as Direction.
Improved "Surface Cell" generation: a checkbox provides an option for a (larger) cell with a perpendicular z-axis (where appropriate).
Streamlined the Vibrations Explorer's Inspector pane: improved layout of disclosure groups; removed the (redundant) "Inspector" header.
Fixed a bug with exporting a rotation movie when in 3D Stereo Pair mode. Our output frame was half the required width, resulting in a horizontally-compressed image.
Double clicking a keyword in the Info inspector now turns it back into regular text, so it can be edited.
Refined the appearance of the Elements pane of the Preferences/Settings window: the Elements popup is now shown as a push button, rather than as plain text.
Scale bar visibility is now correctly read from the preferences at startup.
Fixed a (very rare) crash when the Atoms Inspector is grouped by molecule and the plot range is changed.
Added Universal Force Field (UFF) non-bonded potentials for some special elements that aren't handled by the "Williams" potential used elsewhere in the program. This should result in better modelling for molecular crystals.
Improved the memory footprint of the program, fixing leaks when document and other windows are closed.
Fixed a bug on Apple Silicon with polyhedra selections not appearing.
By default, only a single unit cell is now shown (use the Unit Cell group in the Model inspector to change this, if required).
The Density of States display no longer crashes if any mode frequencies are negative (which might happen for an unrelaxed crystal, or one with poor potential data).
Stereo can now be used for the Vibrations-, Phonons- and Symmetry Explorer windows.
Fixed a minor glitch with the Vibrations Explorer losing its background grid setting.
The Packing Explorer now correctly shows multiple unit cells when required.
The Simulation Energy graph can now cope with extremely-small y-axis increments. Earlier versions could - under very-rare circumstances - cause the program to hang because internal counters were not correctly updated owing to limited numeric precision.
Improved Density of States. A new constant-separation sampling algorithm is used, to ensure that no direction is prioritised.
Users can now override the automatic sampling count by specifying their own number of sampling points, via the Simulation pane of the Preferences panel. (Note that, invariably, the final number of sampling points may be lower than specified, so as to ensure a constant distribution of points throughout reciprocal space.)
Added OH Potentials. Potentials for the O-H group have been added for some oxide and silicate materials, e.g., hydrous silicates such as Lizardite.
Improved Auto Close Behaviour. The Extras inspector has an "Auto Close" feature which allows you to click on any disclosure group and have a previously-open group closed automatically, thereby reducing visual clutter (and the need for scrolling). The problem is if you want to have several groups open at any time; whilst you could turn off the "Auto Close" feature entirely, we now provide a temporary override option: simply shift-click on one or more disclosure groups to prevent other groups from being closed.
New Video Tutorials. We have added a new 21-minute video tutorial, introducing the document window interface. This outlines the main program design including toolbar, tool strip, sidebar, inspector - plus the new Selection, Legend and Scale Bar inspectors. Also new is a short 4-minute tutorial showing how to use your Mac's FaceTime camera to rotate or scale your structure.
The new videos can be found in the Video Tours section of CrystalMaker's Gallery window. (You can also find the videos - together with many others - on our website, or our YouTube channel.)
Updated User's Guide. The User's Guide now includes new sections on Planar Packing Factors, Molecular Volume & Surface Area, Density of States and also Physical & Thermodynamic properties. We have also extended the section on the Phonons Explorer to provide more instructions about selecting individual modes and measuring their frequencies.
Miscellaneous. This version includes miscellaneous bug fixes and enhancements.
Renamed the Range > Show All Atoms in Range command as "Show All". This command now also regenerates any volumetric datasets so that any hidden voxels are shown.
Added the Stereo button to the default toolbar configuration.
Added a preference for frequency units in the Simulation pane of the Preferences panel. This setting will be used for the Vibrations- and PHonon Explorer windows. Note that the program now correctly converts y-axis values to the user's units at all times.
Updated our file import code to use Apple's latest APIs for filetype identification.
Fixed a program hang when attempting to cancel a constant-NPT Monte Carlo simulation.
Fixed a problem with the Info Pane flickering during simulations.
Fixed a crash when attempting to simulate phonons for crystals without bonding and without any appropriate potentials. Under these conditions the program would normally fall back onto Universal Force Field potentials - but as these do require bonding, the program would crash.
Fixed a problem with Monte Carlo simulation for the constant NPT ensemble. Certain structures would collapse into a plane, owing to (formerly) distant neighbours becoming too close to the central atoms.
Fixed a bug with the calculation of the elastic constants tensor.
Fixed a bug with the calculation of the dielectric constants tensor, which caused predicted refractive indices to be too low.
Fixed a bug with calculating phonons when using a "Buckingham Potential" for certain materials such as Sylvite (KCl).
Fixed a memory leak with the density-of-states histogram.
Progress Information for Energy Calculations. Calculation of phonons, thermodynamic properties and density-of-states can now be cancelled, thanks to new progress bars with Cancel buttons.
Improved Show Library command. If CrystalViewer has not been installed, choosing the Show Library command now results in an alert with the option of a direct download or navigating to the relevant web page.
The actual download file has been updated to remove the redundant macOS-generated "__MACOSX" file, which had confused our installation algorithm.
Miscellaneous. This version includes miscellaneous bug fixes and enhancements.
Improved the appearance of the Symmetry Explorer by expanding the list area and removing the superfluous "Apply" button.
Added a new Gallery button as an option for the toolbar.
Updated URLs for our Registration, Support and Newsletter links.
Improved registration and support links from the Gallery window: using these results in the program's serial number and details of your operating system being embedded in the resulting web form.
Designed new icons for the Sidebar, Log, Inspector and Gallery window.
Fixed a bug with editing range values in the volume inspector using the "min" and "max" text fields.
Crystal-energy modelling. Whilst earlier versions of CrystalMaker provided geometry optimisation ("relaxation") and basic energy calculation for molecular structures, CrystalMaker 11 features a vastly-more powerful crystal-energy modelling engine.
At the core of this is a massive library of parameterised potentials. The program uses smart selection criteria, based on existing bonding criteria and detailed knowledge of atomic environments. Energy minimisation uses a novel hybrid Monte Carlo and least-squares technique, permitting real-time relaxation.
Energy minimisation for a wide range of crystal structures, on your desktop.
High-quality parameterised potentials.
Innovative Monte Carlo technique to avoid "false minima".
Least Squares finale for finer-scale control.
High-performance results with low overheads.
Structure updates in real time, with energy graph and output logging.
Surface relaxation. The new Relax Slab command allows surfaces to be relaxed. The command starts by using a pair of visible lattice planes to delineate the top- and bottom of a slab. A dummy unit cell is constructed, in the plane of the slab, with a significant "vacuum gap", so as to provide surface periodicity, without "edge effects" from structures above or below.
Define upper- and lower surfaces using lattice planes.
Automatic generation of a "surface cell" with vacuum gap.
Combined Monte Carlo/Least Squares energy minimisation.
Phonons Explorer. CrystalMaker 11 can calculate vibrational modes for crystals, including dispersion curves and structural animations. Lattice waves, or "phonons", can be visualized for any point in reciprocal space. You can specify two points in reciprocal space and have the corresponding disperson curves shown; simply click on a point on a dispersion curve to define a wave vector and visualize its vibrational mode.
Calculation of all vibrational modes, with eigenvectors and eigenvalues.
Display dispersion curves between specified points in reciprocal space.
Click a curve to visualize the corresponding vibration.
Rotate your structure as it vibrates.
Control vibration speed and amplitude.
Export a vibration movie.
Export detailed listings of all vibrational modes.
Simulate Temperature & Pressure. The Simulate Temperature & Pressure command lets you simulate the effects of temperature and, optionally, pressure. CrystalMaker will run a Monte Carlo simulation using either constant volume ("NVT") or constant pressure ("NPT"), using the temperature/pressure you specify. The structure (ideally, a supercell) is updated in real time with energy values plotted.
As well as providing an interactive visualization of structural changes, this command provides a useful way of disordering an otherwise ideal material, e.g., to provide an "amorphous" structure for subsequent modelling calculations.
Specify an arbitrary temperature using °C, K or eV units.
Choose constant volume ("NVT") or constant pressure ("NPT") modes.
Monte Carlo simulation shows variation over time.
Real-time structure updates.
Can be used to "disorder" crystalline materials.
Density of States. As part of its energy modelling, CrystalMaker can calculate the density of states for your crystal. This can be visualized as a histogram showing the relative population of different vibrational frequencies. The underlying calculations also underpin predictions of physical and thermodynamic properties, as detailed in the next section.
This is a complex, time-consuming calculation. CrystalMaker makes extensive use of multi-threading to accelerate performance.
Detailed synopsis of energy levels and vibrational frequencies.
Summarize in a histogram.
Export graphics or as a table of data.
Calculations used for prediction of physical & thermodynamic properties.
Physical & Thermodynamic Properties. CrystalMaker 11 can now calculate physical and thermodynamic properties, as well as planar packing factors, molecular volume and surface area.
Thermodynamic Properties. CrystalMaker prompts for temperature and from the resulting density-of-states is able to calculate:
Zero-point energy
Vibration energy
Helmholtz free energy
Entropy
Specific heat capacity
Physical Properties. CrystalMaker uses its knowledge of the inter-atomic potentials to calculate:
Elastic constants tensor
Elastic modulii
Acoustic velocities: transverse ("s waves") and longitudinal ("p waves").
Young’s modulii
Poisson’s Ratio
Dielecctric tensor
Refractive Indices
Planar Packing Factors. CrystalMaker gives the maximum planar-packing factors for all symmetrically- distinct planes out to (333).
Molecular Volume & Surface Area. For a selected molecule, CrystalMaker calculates the filled volume using either Space-filling or Van-der-Waals radii, also showing the volume "lost" through atomic overlaps. At the same time, the surface area is calculated for the specified radii.
Display of "close contacts". CrystalMaker 11 can show short non-bonded contacts ("close-contacts") for molecular crystals. These are defined as inter-atomic distances shorter than than the sum of van-der-Waals radii (plus-or-minus an optional distance tolerance).
Simply select an atom in a molecule of interest and choose the new Selection > Show Close Contacts command. Any close contacts are shown as secondary bonds between atoms in the selected molecule and neighbouring molecules.
Automatically show all close contacts for any molecule(s) with selected atoms.
Customize range of close contacts, based on CrystalMaker’s list of van-der-Waals radii.
Supercharged "Packing Explorer". CrystalMaker 11 is the ultimate tool for designing new crystal structures. An all-new Packing Explorer lets you convert a molecule into a crystal, with full control over symmetry, cell parameters, molecular orientation and positionning - and with the option of real-time display of close contacts.
A new Tool Strip provides tools for real-time rotation, positioning, measurement and scaling. A new inspector features animated disclosure groups with live updates on packing efficiency and density.
Interactive tools for rotating and moving molecule inside new crystal.
New tools for measuring atoms and their distances.
Real-time readouts of density and packing efficiency.
New symmetry shortcuts for most-common molecular crystal space groups.
Cell-range sliders with choice of centring options.
Show close contacts, with option of distance display.
Auto range New commands to optimize the range display for crystal structures have been added. These make it easier to visualize intact coordination topologies for complex structures.
New commands include:-
Auto Range which sets the plot limits to ensure fully-bonded cations;
Show Repaired Cell, which expands the plot range to show fully-bonded cations whilst simultaneously hiding any out-of-cell cations; and
Repair Edges which uses the same combination of range expansion plus selective hiding of sites, focusing on the existing plot range, rather than a single unit cell.
The Range popover has been also been redesigned with new "double arrow" controls to expand axial ranges with a single click (shift-click to contract the range).
New Document Interface. CrystalMaker 11 has a sleek new interface, with a modern, full-height theme. For example, the Mac version features an integrated toolbar appearance with secondary button bar plus full-height sidebar.
Full-height (Mac) sidebar with rounded icons and list footer controls.
Integrated toolbar, to maximise your working space (requires macOS 11 "Big Sur" or later; on earlier systems a more traditional interface is used).
Button bar. The floating "tool strip" over version 10 has been replaced by a fixed "button bar" integrated below the toolbar. This can be toggled on or off using a dedicated Tools button.
Streamlined Inspector. The Inspector has been given a thorough makeover. Gone are the myriad tabs with their cryptic icons; in their place are just three tabs, with plain English titles. All lists of model properties (i.e., Atoms, Bonds, Planes and Volumetric Datasets) are combined under the "Model" tab. Other controls (formerly divided amongst separate "Model" and "Rendering" tabs) are grouped under the "Extras" tab.
When working with a selection, a dedicated "Selection Inspector" is shown. This can be hidden by clicking its close box and reverting to the regular inspector. (Click a selected element again to show its inspector).
Three main tabs: Info, Model, Extras.
Model tab combines four separate lists of structure properties.
Extras tab provides control over other model and rendering properties.
Auto opening/closing of disclosure groups makes it easy to access controls without clutter and helps minimise scrolling.
Selection inspector appears for Atom, Bond, Vector and Text selections.
Separate Legend and Scale Bar inspectors allow additional customization.
New "Volume" Inspector CrystalMaker 11 features a dedicated Volume inspector, allowing greater control over your volumetric datasets. More space means more room for inline list controls, making it possible to compare settings for multiple datasets. There is the option to "collapse" a list row, showing a slim summary row if space is at a premium. New controls permit the calculation of volume and surface area.
Inline controls replace a single popover.
Collapsible list items.
Selectable list rows (click the list header to select).
Colourised histogram.
Volume and surface area calculations.
Keywords Keywords can now be saved with each structure and used both for display, and for searching (via CrystalViewer).
Keywords can contain any characters apart from stop characters such as "." and semi-colons. They are displayed in a dedicated pane in the Info Inspector, immediately beneath the Notes pane (the pane can be resized by clicking and dragging its upper- or lower separators).
Existing keywords are displayed with coloured "cartouche" backgrounds. Individual keywords can be deleted by selecting them and pressing the delete key. New keywords can be typed amongst the existing coloured keywords; pressing return or the comma key, causes a new keyword to be converted to a "cartouche" (or removed, if it is a duplicate).
When typing keyword text, CrystalMaker auto-completes, based on previously- entered keywords, thereby making the operation simpler. If no keywords have been entered, then the program uses the system’s suggestions (requires macOS 10.15 or later).
Scale bar Earlier versions of CrystalMaker used a Ruler to indicate scale. This took up valuable screen space and wasn’t visible in the final output. CrystalMaker 11 replaces the fixed ruler with an optional scale bar, which can be repositioned, customized with variable fonts and scaling, and which will be shown in output graphics and video.
Drag scale bar to any one of eight positions on screen.
Click scale bar to display a dedicated Scale Bar inspector (click the Inspector’s close box to reveal the regular inspector).
Customize colour, font and size.
Customize edge inset, preferred length and thickness.
Improved Menu Layout. CrystalMaker 11 features three new menus: Range, Selection and Simulate. The first two help make frequently-used commands easier to access; the third includes new functionality related to the crystal-energy modelling.
Major reorganisation of the Model and View menus has taken place, with the aim of focusing "Model" on the displayed structure and "View" on the user interface (e.g., toolbar, sidebar and inspectors). To this end, the Legend, Grid and Scale Bar commands have been transferred from View menu to the Model menu. Both menus now include icons to help illustrate functionality.
Dedicated Range, Selection and Simulate menus.
Icons used in Model and View menus.
Screen tool selection possible via the View menu.
Annotation objects can be added from the Model menu.
Rationalised menu layouts to improve accessibility.
Renamed Volumetric Data commands to make their functions clearer.
Consolidated selection-specific calculation commands into a new Selection Info submenu.
We have also added the Find Atom command to the Atoms Inspector’s contextual and Actions menus.
Dynamic Red/Blue Stereo. Earlier versions of the program required some editing of colours in "Red/Blue Stereo" displays, to replace colours in the "danger zone" (i.e., close to pure red or cyan). CrystalMaker 11 now performs these adjustments automatically, restoring the original colours when existing stereo mode.
Colours with hue angles between 90° and 270° are now (slightly) de-saturated when switching to Red/Blue stereo; this makes them easier to view through the red lens (which would otherwise make all these colours too dark).
Note that the former Optimize for Red/Blue Stereo command is no longer required, and has been removed.
AI-Powered Hand Tracking. CrystalMaker for Mac now supports the use of hand gestures to control structural rotation and scaling. Unlike the Windows version (which supports hand tracking via a "Leap Motion Controller") no additional hardware is required. Instead, the program uses your own Mac’s built-in FaceTime camera, combined with Apple’s artificial-intelligence software.
CrystalMaker is designed to interpret single- and dual-handed gestures, to allow rotation. Dual-handed gestures - "expand" and "contract" - can be used for scaling. This is similar to the Windows version with a Leap Motion controller, but with the caveat that the palms of your hands should face the camera, in order to facilitate motion detection.
Rotate structures using one or two hands.
Scale structures using both hands.
Toggle hand tracking on or off using the Tracking button, or the Transform > Enable Hand Tracking command.
Gallery Window. When launching CrystalMaker for the first time a "Gallery" window will appear. This provides a springboard to open recent files, browse example files, video tutorials, the self-guided tutorials, documentation and support links.
Video tutorials can be displayed directly inside the window, without the need for a web browser.
CrystalViewer. CrystalViewer replaces CrystalMaker’s previous integrated structures library, and is a separate application. This reduces the overhead on CrystalMaker and makes it easier to download (and update). If not installed, CrystalViewer can be downloaded directly from CrystalMaker. Once installed, CrystalViewer shares CrystalMaker’s licensing data and provides an enhanced library experience.
Over 1200 curated crystal & molecular structures.
Materials, Minerals and Elements libraries with cross-indexed collections of thematic materials, e.g., semiconductors, biomaterials, battery materials.
Animated "Building Crystals" tutorials, teaching close packing, filling of interstices, covalent structures, silicates, etc.
Additional teaching libraries including lattice types, defects, crystal chemistry.
Catalogue your own structures by dragging them to User Files.
Browse via resizable icon and list views, organised by folder or flat view.
Search crystals and/or molecules by name, notes, keywords or composition.
Customizable sidebar with choice of hierarchical list or one of four indexes: structure names, mineral names, chemical formulæ or teaching resources.
View structures directly in CrystalViewer, or in CrystalMaker.
Global licensing engine. All new software products now share the same licensing engine and thus support our new licence bundles for research groups and for site licensing. This means that a single licence code can be used to activate all products (CrystalMaker, CrystalViewer, CrystalDiffract, SingleCrystal) on both Mac and Windows.
Users with just CrystalMaker can still use CrystalViewer, as the latter program can share CrystalMaker’s licensing information. (In these cases, you should licence and install CrystalMaker prior to launching CrystalViewer.)
Use CrystalViewer with a licensed copy of CrystalMaker.
Customers with annual group or site bundles can licence all four products by entering the bundle licence code for just one of the products (instead of having to enter individual icence codes).
Bundle licence codes work for both Mac and Windows.
Unique serial number for each purchase.
Other Changes. CrystalMaker 11 includes a plethora of "under-the-hood" changes, designed to improve usability and performance.
Changed Mac system requirements. CrystalMaker 11 has been extensively tested on the latest macOS 14 "Sonoma" and is backwards-compatible to MacOS 10.14 "Mojave". Earlier systems, including 10.12 "Sierra" are no longer supported.
New-style application icon. This follows the modern macOS theme with an "iOS" style rounded button.
Legend inspector, with control over text font and size.
Vertical Output Log. The document’s Output Log can now be toggled between a (default) horizontal layout and a vertical layout - useful for extended bond search data.
Streamlined Help System. Replaced the (antiquated) "Online Help" pages with PDF and video documentation.
Improved CIF Import. CrystalMaker now recognises Greek letters and special symbols imported from CIF files and will load these into the Notes pane.
Improved View Direction presets. Holding down the option key causes the presets to be displayed as negatives.
Improved Rotator popover. This uses a larger angle display with presets and improved functionality. The rotator no longer automatically closes whenever a rotation increment is chosen; it stays open so one can choose another angle; the rotator angle is always shown enabled; two preset angles are made visible: 30° and 90°. Clicking these immediately sets the angle, without requiring use of the popup menu.
Synchronize structures in other windows. Synchronizing multiple structures has become a key feature in generating animations, but many users asked to be able to synchronize structures in other windows, as a way of ensuring a consistent display theme.
Framework automation. The new Transform > Automate > Silicate Framework command works with silicate or phosphate structures to automatically show their framework topologies. The command will duplicate the current structure, delete any oxygens, replace any bonds with framework bonds (e.g., Al–Al; Al–Si; P–P) and replots the structure as a "Stick" plot.
Improved Animation Playback Controls: the drop-down Actions menu no longer has a "Presets" submenu; instead, new Make Animation and Make Slideshow controls make it easier to switch between commonly-used themes.
Bonds Inspector distance histograms. Individual element-pair distance ranges can be instantly previewed directly in the Bonds Inspector, without requiring a separate trip to the Distance Explorer. Click the Histogram button in any Bond Specification list row to show a popover with the range of distances for that element pair.
Auto Perspective. CrystalMaker can now automatically calculate the most-realistic-looking perspective view distance, based on the current window size, its resolution, scale and your present viewer-to-screen distance (Preferences panel). To enable auto perspective, set the "Auto-calculate" checkbox in the Perspective group of the Extras inspector.
Perspective Fly Through. A new "fly through" option has been added to the Perspective group. Users can simply click the "Start" button to fly into a material, or they can click the Customize button to display a popover. Options include the final view distance, the number of steps, whether or not to override the auto-calculated final scale, and whether to save an image sequence. The latter option results in individual image files, which can be used to create a movie (e.g., with QuickTime Player). The default final scale is calculated to give the effect of moving into the material, so that we don’t just increase the degree of perspective "distortion", but do actually move closer to the material.
Greyscale option for red/blue stereo. With this option enabled, colours are automatically changed to their greyscale equivalents in red/blue mode (and, as with "colour mode", the original colours are restored when red/blue stereo ends).
Improved Select Bonds command. The Select > Bonds Between Selected Atoms command has been changed so that it now de-selects the atoms afterwards. This makes it easier to delete bonds, as required.
Deselect Corresponding Atoms command added to the Atoms Inspector’s contextual and Actions menus. This is useful when working with complex selections where one wants certain atoms in a selected fragments to be selected, and others to be de-selected.
Polyhedral Output. Added polyhedral output to the Calculate > Structure Info submenu. This results in a list of vertices and a list of faces, each with an array of vertex IDs.
Revised inspector layout: moved the "Sphere Translucency" control from the General- to the Ball & Stick disclosure group. The General group has now been renamed as "Line Widths".
Improved Lattice Planes Inspector. Instead of showing three separate indices fields, we now show a single field, which contains a nicely-formatted (hkl) display. Clicking this converts from formatted- to a plain string (and back again, when the edited is finished).
Safer Chem3D file loading. Import now stops after the number of atoms given in the file header (even if this means that other atoms included in the file are then lost).
Numeric keypad support. CrystalMaker now recognises the numeric keypad, and this can be used in place of the Rotation popover to rotate structures (as for CrystalMaker 9).
Preserve lattice planes after transformation. Transforming unit cell now transforms any lattice planes, updating their Miller Indices display in the Planes Inspector and moving the planes back to the centre of the unit cell.
Extended CMTX file format. New fields include the date (DATE), program version (VERS), chemical formula (FORM) and density (DENS). The program also now allows for unlimited numbers of occupants per site (previously limited to 3 for this format).
Improved Export Structures command (Mac). Users can now specify any location for the exported files: they no longer need to be saved in the "Downloads" folder!
Smarter auto bonding. Automatic Bonding now avoids X–Y bonds where X and Y are F, Cl, Br, I, At or O. With the new code we avoid F–O bonds, for example.
Water Molecule Support. Users can now add water molecules to sites using the faux element symbol "Wa". This is now recognized by the program (we have added it to all of our built-in element tables using a default "radius" of 1.375 Å, corresponding to a molecular diameter of 2.75 Å) and its "atomic number" (10) and "atomic weight" (18.016) is built in. This should now allow hydrous mineral phases, in particular, to be correctly set.
Improved formulæ. Formula output now identifies OH and Wa symbols and replaces them with "(OH)" and "(H2O)", respectively.
Improved support for disorder groups. CrystalMaker now requires at least three disorder groups (SHELX "parts") to start plotting separate structures; if we have only two groups (i.e., "Group 0" and "Group 1"), then a single, composite structure (0+1) is plotted. Previously in such cases we ended up with the duplication of the structure.
Suppress anion-anion bonds. Added the option to suppress anion-anion bonds as part of automatic bond generation. This is useful for inorganic structures such as silicates - but some chemists want these bonds generated by default. Our default behaviour is indeed to do this, but mineralogists have the option to turn it off. This option is displayed in the Preferences panel and also in the Auto Bonding sheet
Surface Area calculation. We can now calculate the (visible) surface area of the Surface overlay or for any selected volumetric dataset. (N.B., since volumetric display is voxel based, this is necessarily approximate in nature).
Molecular Surfaces. A new "Show Molecular Surface" command is enabled if a selection exists; thereupon a selection is extended to the entire visible molecule and the user is presented with a simplified version of the Filled Space sheet, allowing them to specify the surface type and sampling interval (but not to the make the surface visible or specify hidden atoms).
Rationalised Void Space Visualization. The newly-renamed Void Space command now displays a sheet without the option of toggling between void space and filled space. This serves to further differentiate the command from the Filled Space command.
Improved About Window. The window has a modern "full-content height" design and includes more information about the licence type and extent.
Improved Stereo-Pair Plots. Users can highlight and measure atoms in either left or right images; highlights are now shown only for the clicked side of the pair, and they are correctly aligned for the stereo-separation angle.
Improved textbox shadows. If a text box has a solid fill, the contents of the text box are not drawn with a shadow; this is reserved for the text box fill.
New Show/Hide Atom Labels command added to the Selection menu. This is a convenience, and allows users to quickly toggle atoms labels on or off for a selection (as an alternative to using the Selection inspector).
Improved Animation. Depth Fading, Perspective and 3D Stereo can now be toggled for all structures during an animation, via the checkbox controls in the Extras inspector. (Previously, these only worked for the current structure.)
Touch Bar Customization. For those with older MacBook Pros, CrystalMaker 11 improves support for the Touch Bar by providing customization options, which are presented in a special system interface.