State-of-the-Art

64-bit multi-processor, multi-touch, multi-structure application.

• Object-oriented design using native Cocoa (Mac) and .NET (Windows) code.

• 64-bit precision used for all calculations and storage.

• Multi-processor design for improved performance.

• Drag-and-drop structures between windows.

Built for Mac

Genuine Mac application, written in Objective-C using Apple's native Cocoa frameworks. The results speak for themselves...

• Universal Binary: runs natively on Apple Silicon and Intel.

• Multi-touch rotation and zooming.

• Haptic feedback: feel the structure as you measure it!

• Retina display: gorgeous high-resolution graphics.

• Touch Bar interface for MacBook Pro: rotation dials, sliders, contextual controls.

• Full-screen mode including "Spaces" support.

• Supports document tabs in macOS 10.12 "Sierra" and later

• Dedicated Touch Bar interface (MacBook Pro) with controls for rotation, scaling, animation, structure building and measurement.

• Quick Look thumbnails and previews, including multi-structure previews.

• Security-compliant sandboxed application: works with system "Gatekeeper" to help keep your Mac safe from malware and viruses.

Built for Windows

Genuine native 64-bit Windows application, written in C# using Microsoft's latest .NET frameworks.

• Native Windows interface and system performance.

• High-resolution screen display (e.g., Microsoft Surface Pro).

• Multi-touch rotation and scaling (e.g., Microsoft Surface Pro).

• Code-signed application for extra security.

Beautiful New Interface

Maximises productivity in an elegant way.

• Integrated document window with Structures List, Inspector, Output Log, Tool Strip, Legend and customizable window Toolbar.

• Library Browser with animations, structure rotation - and a search command.

• Symmetry Explorer.

• Packing Explorer: design molecular crystals in real time.

• Vibrations Explorer: animate vibrational modes & IR spectrum.

• Preferences window with Elements Explorer and Periodic Table display.

Stunning Pixel-Perfect Graphics

Beautiful, fast Retina graphics - with transparency.

• Pixel-perfect OpenGL graphics. Complex intersections between multiple objects (e.g., spheres and planes or polyhedra) are accurately rendered.

• High-performance. Take advantage of graphics acceleration on your computer's graphics card to speed manipulation.

• Customizable reflectivity and up to 4 light sources.

• High-DPI "Retina" display on Mac (iMac and MacBook/Pro with Retina display) and Windows (e.g., Microsoft Surface Pro).

• Rich-text annotations with subscripts and superscripts. Change fonts, colours, styles, sizes and baselines (super/subscripts) within any annotation, for beautiful captions and titles.

• Vector graphics output using PDF and EPS (Mac) or XPS (Windows).

• Export high-resolution graphics with transparent backgrounds. TIFF and PNG files have the option of using a transparent background.

Real-Time Editing

Inspectors make structure editing a breeze.

• Info Inspector displays rich-text notes plus detailed structural information such as chemical formula, numbers of visible atoms, symmetry, etc. - which are updated on-the-fly.

• Atoms Inspector displays all of the atoms or structural sites, grouped by chemical element (or by molecule, or ungrouped, if required). Clicking on the atom preview displays a popover for editing sphere, ellipsoid or polyhedral styles. Multiple rows in the can be selected to speed up editing. A contextual menu provides powerful commands, including automatic colouring and the ability to switch between preset atomic radii sets.

• Bonds Inspector combines bond specifications with style control - and automatic labelling. Coordination information is displayed on the right-hand side.

• Volume Inspector lets you manage multiple lattice planes and volumetric datasets.

• Model & Rendering Inspectors let you adjust all aspects of your model's display. Contextual menus in each control group let you customize your preferences, reset styles, or apply the current settings to all structures in the document.

• Selection Inspector is displayed whenever one or more objects (atoms, bonds, polyhedra, annotations, vectors) are selected. You can simply point and click on an object, then use the Inspector to edit the object's settings. The Inspector changes, depending on what is selected. Powerful "Actions" popup menus allow you to propagate your changes to symmetry-related atoms or bonds, isolate your selection, and much more.

• A new Cluster button, in the window toolbar, lets you edit a spherical cluster interactively: changing the centre point and its minimum and maximum radii.

Multi-Structure Visualization

Save multiple structures in the same window to make rotatable animations, interactive slideshows - or superimpose structures to create interfaces, domain boundaries or explore docking.

• Drag-and-drop structures between windows.

• Fast multi-structure animation.

• Compare differences between two or more structures on screen.

• Create multi-structure crystal interfaces without having to merge them.

• Multi-structure synchronization with atomistic-level control.

• Rotate animations in real time.

• Animation playback controls with "scrubber" bar for rapidly scanning through extended structure sequences/trajectories.

Flexible Bonding

Amazing new bond styles with secondary option for saved distance measurements or to show inter-molecular bonding.

• 14 stylized ("2D") and 10 photo-rendered ("3D") bond styles.

• Double-, triple-, segmented- and dotted-bonds.

• Primary or secondary bonds.

• Bond distance labels.

• Thin bond cylinder option.

New Sphere Styles

Pie chart, fuzzy and variable translucency.

• Visualize disordered or partial occupancy with "Pie-chart" spheres: coloured or translucent sectors.

• "Fuzzy" sphere option with translucency.

• Slider control for sphere translucency.

• Defect symbols and emoji styles.

Powerful Polyhedra

Concave, curved, customizable.

• Concave polyhedra with curved faces.

• Ellipsoids in polyhedra.

• Control over polyhedral frame widths.

• Specify opacity for translucent styles.

• Control out-of-plane tolerance for many-vertex faces.

Multiple Lattice Planes

A litany of lattice planes in any orientation

• Multiple lattice planes.

• Parallel lattice plane sets.

• Display of symmetry-related planes.

• Automatic lattice slab generation.

New File Formats

CrystalMaker X can import data from 15 new formats:-

• 3ED Volumetric

• CASTEP Cell

• CASTEP Volumetric (chdiff_fmt, den_fmt, elf_fmt formats)

• CASTEP Output (includes all frames in the trajectory)

• Gaussian CUBE

• DEN volumetric

• DL_POLY Config and Revcon formats (plus existing History import)

• Generic voxel (volumetric) data

• GRD volumetric data files

• GULP (loads input, output structures plus any volumetric data)

• RMCprofile

• VASP Trajectory (XDATCAR)

• VASP Volumetric (ELK, CHK, CHGCAR)

• XCrySDen XSF

• XCrySDen AXSF

CrystalMaker X can export data to 6 new formats:-

• CASTEP Cell

• DL_POLY Config

• Generic voxel (volumetric) data

• GRD volumetric data files

• RMCprofile

• VASP

Packing Explorer

Turn any molecule into a molecular crystal - interactively.

• Interactive preview lets you rotate and scale the proposed molecular crystal, change the number of unit cells shown, and explore different model types (e.g., switch between ball-and-stick or space-filling).

• Rotate the molecule relative to the unit cell axes.

• Change the position of the molecule within the unit cell.

• Edit symmetry - with real-time preview.

Symmetry Explorer

Browse symmetry relationships in 3D.

• Visualize general-equivalent positions in 3D, with cell dividers and full rotation control.

• Space group popover, with preview.

• Slider controls to edit the general-equivalent position (e.g., to move to a "special" position).

Volumetric Data

Combine your crystal structure(s) with multiple 3D datasets in the same window - with gorgeous rendering.

• Work with multiple datasets in the same window.

• View 3ED, CASTEP, CUBE, DEN, GRD, GULP, VASP, Voxel data.

• Specify range limits as relative or absolute values.

• Real-time range slider with histogram preview.

• Mean, median, middle, mid-range or full-range presets.

• Iso-surfaces or volumes with colour or gradient display.

• Point clouds with variable size or colour gradient.

• Multiple lattice-plane slices, with translucency.

New Simulation Engine

Energy-based refinement for faster, accurate modelling.

• True energy-minimization algorithm (not just structure optimization).

• Extensive new potentials library for a wide range of bonding configurations.

• Two-stage process: Monte Carlo followed by Least Squares for greater finesse.

Crystal Engineering

Collapse supercells, show twins, interpolate structures.

• New "Collapse Supercell" feature - ideal for visualizing atomic disorder, especially with the new Atomistic Density display.

• Reflect lattice to show twinning.

• Interpolate between any two selected structures, or between all (unselected) structures. Specify arbitrary number of interpolation levels. Ideal for generating smooth animations.

• Generate lattice slabs using a pair of lattice planes.

• Merge one selected structure into another.

Calculations

Calculate electron density, porosity, cavities and much more.

• Electron density maps for any crystal.

• Porosity value, or 3D porosity maps - visualize "negative" (void) or "positive" (filled) space.

• Distance Map: ideal for working with cavity/channel structures.

• Cavity Finder: with optional generation of appropriately-sized cavity sites.

• D-Spacing Calculator.

• Van-der-Waals surface.

• Solvent-excluded surface with user-defined probe-sphere radius.

• Molecular Centroids: simplifies complex molecular crystals using dummy sites as molecular proxies.

• Least-squares best-fit plane through points (improves on previous versions of the program to give consistent, accurate results).

• Best-fit line through points.

• Energy (molecule).

• Vibrational modes (molecule) - with dynamical visualizations in the Vibrations Explorer, video output and option of text (eigenvectors etc.) export.

• Infra-Red Spectrum (molecule) - with customizable display (absorbance/transmittance; increasing/decreasing x, etc.).

Integrated Structures Library

1200 annotated and searchable structures - with space for more.

• Reference collection with 1200 structures, including 400+ rock-forming minerals.

• Examples collection, showcasing the program's functionality.

• Teaching collection with crystal-chemical "type" structures.

• Thematic collection including food, fuel, energy materials.

• Browse recent files.

• Organise your own structures into custom folders.

• Automatic thumbnail generation for CIF and other text files.

• Search by title, notes, chemical formula.

• Interactive previews with auto-rotation and animation.

And so Much More...

Bond labels, rotatable measurements, legend...

• Colour-by-Molecule command.

• Legend. A key to the atoms in your structure, the Legend can be dragged to different parts of the window or hidden entirely.

• Preserve molecular coordinates as you rotate. CrystalMaker provides both screen coordinates and your original structural coordinates.

• Flexible range generation: specify whatever range limits you require, without them being reset (earlier versions of the software required all range limits to start at the origin, resetting negative values; the new program has no such limitatins).

• Emphasize front cell edges. Sometimes it is difficult to infer which edges are the front edges, and which are the back. With the Emphasize Front Edges option in the Model Inspector, the front edges are emphasized with thicker lines than the back edges, thereby making the cell orientation clearer.

• Coloured unit cell faces. Whilst the unit cell is generally represented by its edges, you have the option of displaying its faces in any colour and transparency.

• Selectable bonds. Simply click on any bond with the Arrow tool and it will appear selected. The bond properties are then displayed in the Selection Inspector, for easy editing.

• Edit bond specifications from a selected bond. You can edit the properties of any selected bond (in the Selection Inspector) and then apply your changes to all bonds which share the same bond specification. Alternatively, you can select a bond and use the Selection Inspector's Show in Bonds Inspector command to go directly to the corresponding bond specification.

• Select symmetry-related bonds. The Selection Inspector lets you take any selected bond and offers the option of selecting all symmetry-related bonds.

• Selectable atom rows in the Atoms Inspector. One or more rows can be selected (command-click to make a discontinous selection) in the list; you can then use the contextual menu to select the corresponding atoms on the screen.

• Perspective grid. When perspective is in effect, the grid changes to show the walls of a bounding box, emphasizing how scale varies with depth.

• Atom search. You can search for an atom or site label in the current structure. If found, the corresponding row of the Atoms Inspector is selected. You can also search for an individual atom by entering its atom number in the search field. If the atom is visible, it will be marked selected, and its properties displayed in the Selection Inspector.

• Axial vectors can be dragged to different parts of the screen.

• Width and height of rectangular selection is displayed when you click-and-drag with the Arrow tool.

• Add Title command: You can have a structure's name automatically displayed as a new annotation object, using this command from the Model menu. The title is displayed in one of six positions in the graphics pane (which you can customize using the Preferences panel). Holding down the shift key adds titles to add structures in the Structures List: invaluable when working with many frames from a simulation or strucure sequence.

• Edit position and size of annotations by entering numeric values in the Selection Inspector.

• Edit atom or site labels directly in the Atoms Inspector (or Site Inspector), without having to use the Crystal or Molecule editors.

• Separate Bond Angle & Torsion Angle tools. Owing to public demand, we have reinstated the Torsion Angle Tool as a separate tool in its own right. (In CrystalMaker 9 this tool had been merged with the Bond Angle tool.)

• Create bonds using the Distance Tool. When measuring bond distances, a popup window allows creation of a bond using the Distance Tool.

• Rotatable Distance & Angle Measurements. You can now rotate and scale your structure without losing your Bond Distance, Bond Angle or Torsion Angle measurements.

• Add Atom Tool with live distance display. Holding down the shift key when using the Add Atom tool displays a labelled preview of the bond to be inserted between the last-clicked atom to the current mouse position.

• Labelled Bond Distances. Bond distances can now be preserved as "Distance Measurements" (which are secondary bonds, displayed with a dotted line style) with the bond distance shown alongside.

• Smart "Bend Selection" command for nanotube generation; removes overlapping atoms.

• New atom labelling options: x, y, z-coordinate; fractional height.

• Online video tour.