Coming soon: Full Crystal Energy Modelling + Lattice Dynamics • Buy now; get free upgrade to version 11 (Late Autumn)

The CrystalMaker X user interface. Clockwise from top left: animation frames; porosity visualization; Vibrations Explorer; Structures Library.

Introducing CrystalMaker X

Mac Universal Binary: Runs natively on Apple Silicon and Intel

Runs Natively on
Apple Silicon

CrystalMaker is the most-efficient way to visualize crystal and molecular structures. Its interactive design lets you "see the wood for the trees" and build your own visual understanding of complex materials. CrystalMaker transcends traditional crystallography software, letting you create dynamical visualizations with rotatable animations. Energy-modelling tools let you design and relax new structures, predict their vibrational properties, and explore how they interface with other materials.

What's Changed Since Version 9?
  • All-new - rewritten from scratch!
  • Fast 64-bit multi-core architecture
  • Industry-leading graphics
  • Streamlined interface
  • Works with macOS 13 "Ventura"
  • Runs natively on Apple Silicon & Intel
  • Haptic Feedback: feel your structure!
  • Multi-structure visualization
  • Rotatable animations
  • Rapidly "scrub" through trajectory files
  • Porosity visualization
  • Solvent-excluded surfaces
  • Electron density maps
  • Volumetric visualization
  • Cavity Finder
  • Pair Distribution Functions (x-ray & neutron)
  • Polyhedral Distortion Indices
  • Multiple lattice planes
  • New atom and bond styles
  • Concave polyhedra with curved faces
  • Packing Explorer
  • Symmetry Explorer
  • Loads 44 different file formats
  • Powerful new energy modelling
  • Vibrational modes & IR spectra
  • Interpolate structures
  • Live Powder & Single-Crystal Diffraction modes
  • Includes ~1200 reference structures
  • Library browser & CrystalViewer
  • Learn More...
Stella Octangula: multiple symmetry-related lattice planes auto-generatedBenzoic Acid Dimer showing new bond styles Electron Density ContoursFilled Space in Copper

Some of the new features in CrystalMaker X. Top Left: multiple lattice planes - these symmetry-related planes were automatically generated by the program; Top Right: a wide range of new bond styles, such as these double and dotted bonds in benzoic acid. Bottom Left: Electron density calculation, as shown by the contours for a simple cubic crystal. Bottom Right: Porosity visualization, such as this "filled space" depiction for copper.

CrystalMaker provides a streamlined workflow that majors on productivity: just drag-and-drop your data files into the program for instant display in spectacular photo-realistic colour. Manipulate structures in real time, with the mouse. Multiple View "bookmarks" and undo levels encourage exploration and discovery - ideal for teaching and research.

Integrated Structures Library - Now Add Your Own

CrystalMaker X includes an integrated structures library with some 1200 structures: annotated, indexed and with previews - ready for immediate display. The library includes over 400 minerals (all the the major rock-forming minerals plus many more), as well as important inorganic and organic crystals and molecules: from buckyballs to zeolites, and from dental ceramics to high-Tc superconductors. Also included is a teaching library of crystal-chemical type structures, plus thematic libraries covering topics as diverse as chemical warfare, medicinal chemistry, food flavourings and more.

Not Just Another Library...

These aren't your typical crude CIF text files! All files are saved using CrystalMaker's rich document format (CMDX or CMDF) which lets you instantly load a fully-completed model with bonding, polyhedra, detailed notes (with publication data in most cases) and full metadata for powerful searching.

Each structure has been carefully constructed, with the optimum view direction and model settings to convey the best-possible visual understanding - and thereby saving you valuable time.

Many crystal files include multiple structure views, to showcase different aspects of the structure (e.g., a complex framework broken down into its consistuent building blocks, such as (Al,Si)O4 tetrahedra, rings of tetrahedra, cages, channels and building up a full network. You can use these files as teaching resources: just open the file, hit the Play button, and discover a whole new world of nano-scale beauty.

You can add an of these structures to an existing document window, for you to edit or share with colleagues and students.

You can browse structures in the Library's Browser view: grouping by folder, or flat view or simply exploring rotating structures and their notes in the Library's integrated "CrystalViewer". This isn't just a static library: you can add your own content, grouping structures into folders and taking advantage of CrystalMaker's powerful search capabilities: search by filename, notes or chemical formula Video.

Library BrowserLibrary Browser

Browsing the Structures Library (left); force-clicking a thumbnail (or clicking the Info button) reveals an animating preview (right).

Comprehensive Data Import & Export

Whilst the built-in libraries are great for teaching, researchers will want to visualize their own data - and they can! CrystalMaker X lets you import data from over 40 different formats: with instant display and powerful customization. CrystalMaker can handle including multi-structure files such as DL_POLY HISTORY - use CrystalMaker's synchronization and animation capabilities to rapidly understand structural behaviour, lattice dynamics, or visualize the trajectory of a simulation. CrystalMaker X can also handle truly massive structures. Take advantage of our unique "Depth Profiling" tool, to rapidly scan ares of interest in massive structures - ideal for characterizing the results from computer models.

Import Data From:
  1. 3ED Volumetric
  2. ATOMS (v4, v5)
  3. CASTEP Cell
  4. CASTEP Output
  5. CASTEP Volumetric
  6. CCL
  7. Chem3D Cartesian
  8. CIF
  9. CMDX (CrystalMaker X Document)
  10. CMDF (CrystalMaker 7–9 Crystal)
  11. CMMF (CrystalMaker 7–9 Molecule)
  12. CMTX (CrystalMaker Text)
  13. CSSR
  14. Gaussian CUBE
  15. DEN (Volumetric)
  16. DL_POLY Config
  17. DL_POLY Revcon
  18. DL_POLY History
  19. DMol3 "CAR" file
  20. DMol3 "ARC" trajectory file
  21. FDAT (CCSD)
  22. GRD (Volumetric)
  24. GSAS
  25. GULP
  26. ICSD
  27. LAMMPS dump
  28. Molfile
  29. PDB
  30. RMCProfile
  31. SDFile
  32. SHELX
  34. SYSTRE
  35. TOPAS
  36. VASP Structure (POSCAR, CONTCAR)
  37. VASP Trajectory (XDATCAR)
  38. VASP Volumetric (CHG, CHGCAR, etc.)
  39. VESTA
  40. Voxel
  41. WIEN2k Structure
  42. XCrySDen Structure (XSF)
  43. XCrySDen Animation (AXSF)
  44. XYZ

A range of output options is available for sharing data with other programs, saving structural data, bond distances, coordination environments - or even building web pages with your data.

Export Data To
  1. CASTEP Cell
  2. Chem3D Cartesian
  3. CIF
  4. CMDX (CrystalMaker X Document)
  5. CMTX (CrystalMaker Text)
  6. Coordinates file
  7. Visible Coordination file
  8. Crystal Coordination file
  9. Distances & Angles
  10. DL_POLY Config
  11. DL_POLY Revcon
  12. DMol3 "CAR" file
  13. Elements file
  14. GRD volumetric
  15. HTML Structure
  16. PDB
  17. RMCProfile
  18. VASP Structure
  19. Vibrational frequences & eigenvectors
  20. Vibrational spectrum (IR)
  21. Voxel volumetric
  22. XYZ

Build New Crystals & Molecules Fast!

With CrystalMaker you can build any kind of crystal or molecular structure - quickly and easily. Built-in symmetry handling and the elegant spacegroup browser takes the slog out of crystallography, and the program will automatically generate all your bonds and polyhedra Video. Molecule building is even easier: point-and-click to add atoms and bonds. Use the new Relax command to minimize energy and optimize your structure Video.

CrystalMaker provides a wide range of model types, including traditional "ball-and-stick", space-filling, polyhedral, wireframe and thermal ellipsoids. Each model type can be extensively customized, with the option of photo-realistic graphics or simpler, line-art display. CrystalMaker allows continuous plot range settings for millions of atoms, bonds and polyhedra.

Outstanding 3D Graphics

CrystalMaker X features industry-leading 3D graphics, for spectacular - and fast - pixel-perfect visualizations with perfect overlap correction and translucency. Enjoy high-resolution "Retina" graphics on the latest Macs or Surface Pro devices. Save publication-quality graphics - with transparency - or generate engaging videos of rotating structures or animations.

Polyhedral model of an oxide layer in the spinel structure showing combined ball-and-stick and polyhedral stylesAtom Vectors Concave PolyhedronEllipsoids in Polyhedron

Top Left: Applying different polyhedral styles to different atoms in the same crystal. Top Right: Atom vectors. Bottom Left: Concave polyhedron with curved faces. Bottom Right: Ellipsoids at the corners of a translucent polyhedron.

Real-Time Manipulation

Click-and-drag with the mouse, use the keyboard, or toolbar. View parallel to a vector or plane normal. Take advantage of multi-touch rotation and scaling with a trackpad, or simple hand gestures in space using a Leap Motion Controller (Windows version) Video. CrystalMaker for Mac - as a proper native Mac application - sports a dedicated Touch Bar interface for the new MacBook Pro: rotate and zoom with dedicated touch dials, direction presets and sliders.

Touch Bar

Touch Bar Rotation Dials

Touch Bar Structures Scrubber

Touch Bar Atom Picker

Some of the many Touch Bar interfaces available in CrystalMaker X. From top: default layout; rotation dials; structures scrubber; atom picker.


Multi-Structure Animation

CrystalMaker is the first program of its kind to go beyond static structures, to let you explore structural behaviour quickly and easily. Just drag-and-drop files into the same window, then rearrange their thumbnails to build your movie timeline. Manipulate and synchronize views, drag-and-drop thumbnails to rearrange them, then click the Play button and visualize the animation. It doesn't stop there: CrystalMaker X lets you rotate and scale animations, change their model types, view directions and model settings. You can also use the Playback Controls to "scrub" through an animation sequence: it's an ideal way to rapidly browse a simulation trajectory. Finally, you can export your animation as a movie - for use on the web or in a presentation Video.

Relaxation of six-membered rings in the leucite structure, as animated in CrystalMaker

Relaxation of six-membered rings in the leucite structure.

Create Compelling Education Content

CrystalMaker documents can save multiple structures, each with its own graphical thumbnail. Whilst an obvious application is for structural behaviour and animation, you can also save different views of the same structure, different model types, atom ranges, or related structures. Since each structure can have its own notes, this makes an ideal educational tool - a full-interactive slideshow with rotatable 3D models, presented in context. Examples of how to build engaging educational content are included with the program (e.g., "Building Quartz", "Building Spinel").

Multi-structure document window illustrating how to build the spinel structure

A multi-structure document window showing a list of model structures (in compact, "List View") on the left, with the current model and its notes displayed on the right.

Did you know? You can share your structural models with students and colleagues with a CrystalMaker Software site licence. This low-cost, annual licensing scheme covers your entire site - since you'll have colleagues in other departments who'll also want to use the software. And it covers use of both Mac and Windows versions - plus our sister programs CrystalDiffract and SingleCrystal. This is a great way to engage with a student community, letting them "learn through play" in their own time, and demonstrating genuine value returned. Learn More...

Volumetric Data Visualization

CrystalMaker X lets you combine any number of 3D datasets with the current structure, each with its own visual settings. You can visualize data imported from text files, or generated within the program in electron density or porosity calculations Video.

SmB6 IsosurfaceElectron Density in Benzoic Acid Porosity in CopperCharge Density Visualization

Top Left: Charge density visualized for SmB6. Part of the translucent density overlay has been cut away to reveal the underlying crystal structure. Top Right: Electron density simulated for benzoic acid and projected onto an (001) plane. Bottom Left: Visualization of porosity in the copper structure. Bottom Right: Charge density imported from a Gaussian CUBE file and depicted as a gradient isosurface.

  • Visualize volumetric data from 3ED, CASTEP, Gaussian CUBE, DEN, GRD, GULP, VASP, Voxel, XSF files
  • Visualize porosity as "negative" (void) or "positive" (filled) space.
  • Calculate and visualize electron density for any crystal.
  • Clamp data display range using range slider.
  • Point cloud (size or opacity) display option.
  • Visualize multiple lattice planes sections, with transparency.
  • Display iso-surfaces or volumes with real-time range control.
  • Flatter your experimental data with bicubic interpolation for gorgeous smooth display.
  • Customize interior, exterior and truncation colours.
  • Choice of colour gradients.
  • Work with multiple datasets in the same window.
  • Add or subtract datasets.

Powerful Measurement

CrystalMaker provides easy-to-use screen tools for measuring coordination environments - bond distances, angles, torsion angles - just by clicking with the mouse, or rolling over different atoms and bonds for real-time output Video. You can also visualize coordination clusters and shells - with real-time radius adjustment, e.g., build a spherical nanoparticle with a single mouse click Video.

Detailed bond distance and angle information is available on screen, or can be exported to a text file. The powerful Distance Explorer lets you visualize coordination environments graphically, around any combination of elements or sites Video. You can also visualize x-ray or neutron Pair Distribution Functions, with the option of seeing "partial" pair distribution functions for selected element pairs Video.

Distance Explorer window showing atom density histogram

Distance Explorer window showing the distance density around silicon atoms in amorphous silica (structure courtesy of Prof Martin Dove, Queen Mary University of London).

Distance Explorer window showing atom density histogram

Calculated neutron Pair Distribution Function for amorphous silica (structure courtesy of Prof Martin Dove, Queen Mary University of London).

Molecular Modelling and Vibrational Modes

CrystalMaker X features a powerful - and unique - energy-modelling engine that lets you turn crude, hand-drawn molecular structures into lowest-energy three-dimensional structures. Visualize the relaxation in real time - you can even rotate your model as it relaxes. This work is the culmination of a three-year research project in collaboration with world-leading UK scientists. We believe it offers you the best practical solution for molecular modelling - at a fraction of the cost of competitor products. Video.

Why is CrystalMaker's Modelling So Unique?
  • Force field approach, using parameterised potentials calibrated using DFT: all the advantages of DFT, but works in real time, with much larger systems - and on your laptop!
  • Smart selection of potentials, based on bonding environment: requires no additional user input.
  • Monte Carlo technique allows relaxation of structures far from equilibrium - e.g., crude, hand-drawn structures with excessive bond lengths and distorted bond angles!
  • Hybrid least-squares cycle added to provide greater precision in the closing stages of refinement.
  • Provides energy output, available in graphical form during the course of the refinement cycle, and later, via a menu command.
  • Calculates vibrational modes, including frequencies and simulated infra-red spectrum, plus interactive visualizations of vibrations in the Vibrations Explorer.
Vibrations Explorer showing an animation of vibrational modes in ethene

Visualizing vibrational modes in ethene. All the permitted modes (including 6 zero-frequency translational modes) are listed on the left. The selected mode is animated - with user adjustable amplitude, speed and quality (number of frames). Animating models can be rotated and scaled and viewed using different model types (e.g., switch to stick view or space-filling). The current mode is shown highlighted in the calculated infra-red spectrum at the bottom of the screen.

Molecular Crystal Tools

Our mantra of letting you "see the wood for the trees" is particularly apposite when working with complex molecular crystals. Often there's more to see than just the asymmetric unit - the packing for a start - and other programs struggle with fragmented molecules at the edges of the unit cell.

CrystalMaker X's dedicated tools let you reveal the intact contents of one unit cell, isolate individual molecules or show the asymmetric unit. You can repair "fragmented" molecules, "grow" the plot range along an atom's nearest-neighbours, and make sense out of complexity Video.

Transformation & Crystal Engineering

CrystalMaker lets you transform the unit cell, changing the lattice type, building a supercell, moving the origin, or applying an arbitrary matrix transformation. You can also project the unit cell onto a chosen lattice plane, to create a "surface cell". Unlike traditional software, CrystalMaker features an elegant, easy-to-use interface, with common choices available as presets. Crystallography without the pain!

CrystalMaker's selection tools let you move, detach, duplicate, hide, delete groups of atoms. Hide or repair molecular fragments - isolate individual molecules. Display lattice planes in any orientation; slice the crystal to investigate surfaces or internal planes - and place one structure or molecule inside another. CrystalMaker's real-time crystal engineering tools let you insert space within your crystal lattice, place new atoms or entire molecules in the crystal - and design new crystal lattices Video.

Transformation Tools
  • Plot Range: real-time control over atom range along xyz
  • Spherical Cluster: real-time control over inner & outer radii of your "nanocrystal".
  • Cavity Finder: automatically show the largest cavities in your structure using appropriately-sized translucent spheres.
  • Selection Tools (arrow/rectangle, lasso, polygon, zapper) to hide or isolate groups within the structure.
  • Slice lattice with oriented lattice plane: display surface.
  • Slab generation: using two oriented lattice planes.
  • Surface Cell Generation: projected onto a specified plane.
  • Supercell: specify a multiple of the existing cell dimensions.
  • General Matrix Transformation with presets (e.g., convert rhombohedral to hexagonal.)
  • Discard Symmetry command; adds new sites to preserve your structure.
  • Crystal-to-Molecule conversion.
  • Packing Explorer provides interactive molecule-to-crystal command with live symmetry, cell parameters, position and orientation.
  • Move or Rotate Groups of atoms within the crystal lattice.
  • Duplicate Selected Atoms.
  • Change Atom Types (element symbol, occupancy), using the Selection Inspector.
  • Insert Space along a specified lattice plane within the crystal.
  • Bend Lattice: select atoms, specify a radius of curvature and you have an instant nanotube (or bent sheet).
  • Interpolate Structures: add intermediate structures to make animations of structural behaviour smoother.
Silicon InterfaceDNA + Nanotube

Left: Interface between two silicon crystals: a 111 domain and a 110 domain. Right: Combining two dissimilar structures in the same window to compare their scales.

3D Printing & Model Export

CrystalMaker lets you print 3D models of your structures, via the STL 3D file export option (widely supported by most 3D printers). You can also export any structure as a self-contained COLLADA 3D file: ideal for exchange with 3D graphics software. Even better, you can view your CrystalMaker COLLADA files on your iPad! Just drop your files into iBooks Author (a free download from the Mac app store), then publish to your iPad.

CrystalMaker 3D Models on an iPad

Viewing CrystalMaker-generated 3D models on an iPad, using the free iBooks app. Each model can be zoomed to full screen and rotated interactively.

Diffraction Support

Diffraction patterns can be simulated for any displayed crystal structure, with just a single menu command - thanks to our CrystalDiffract (powder diffraction) and SingleCrystal (X-ray, neutron and TEM single-crystal diffraction) programs. SingleCrystal can be linked with CrystalMaker, so as you rotate your structure its diffraction pattern rotates, and vice versa Video. A new "Live Powder Diffraction" mode lets you edit your structure in CrystalMaker and see its corresponding powder diffraction pattern update in real time, in CrystalDiffract Video.

CrystalMaker Office: visualizing a zeolite structure in CrystalMaker, with its diffraction properties shown in CrystalDiffract and SingleCrystal

The CrystalMaker Office: visualizing a zeolite structure in CrystalMaker (left), with its powder diffraction shown (top right) and an electron diffraction pattern (bottom right).

Cross Platform - Done Properly

CrystalMaker is available in two separate versions, for 64-bit Windows or 64-bit macOS. Mac and Windows versions share the same binary file format, and similar feature sets, making cross-platform working and collaboration easy. Each version is designed, from the ground up, for its respective operating system, offering genuine operating system support and maximum performance - with no compromises.

Why native applications matter

Most Scientific Software Sucks

Sadly, many scientific programs - especially "free" programs - aren't true Mac or Windows programs at all. Their developers don't have the skills - or can't be bothered - to do a proper job. They choose the lowest-common-denominator: porting the simplest functionality from one operating system to another, using third-party translators such as Qt, wxWidgets or Java...

...The resulting applications can't play to the strengths of your operating system; they miss out on graphics acceleration; they typically have crude, ugly interfaces; and boy, they are slow! Because the software only runs because of crude hacks - working against, rather than with the operating system - they are a compatibility nightmare: just look at Java!

What's more, if the software claims to be "free" (nothing in life is free - chances are you're paying a high price for it in your taxes or your research funding being top-sliced) there will be no effective support, paltry updates - and a massive question mark over its long-term viability.

We do Things Differently

We are professional scientific software developers. We're registered with Apple and Microsoft and use only their developer tools to develop native software for each platform: tuned for optimum performance and usability.

We develop the best software we can, supported by our paying customers. In return we offer free, long-term support with regular updates. No hidden subsidies, no government bailouts. We think this is the only honest way of developing software for the long term.

Case Study: macOS

Mac Universal

Mac Universal

We worked closely with colleagues at Apple to fine-tune CrystalMaker X for Mac, visiting the Apple campus to demonstate our software, having our Apple friends test the software - and receiving their advice on new features, including Touch Bar integration.

Because we write native Mac software, we're able to offer better performance and a better user experience. Simple things like:

  • Universal Binary: runs natively on Apple Silicon & Intel.
  • Works seamlessly on macOS 13 Ventura
  • Gorgeous Retina Graphics.
  • Multi-touch (rotation & zooming).
  • Haptic feedback (feel your structure!).
  • Dark Mode.
  • Touch Bar interface for MacBook Pro.
  • Full-screen mode and Spaces support.
  • Document tabs.
  • Quick Look previews & Finder thumbnails.
  • QuickTime video.
  • Apple Help - with search.
  • Gatekeeper Friendly: Code-signed, sandboxed, notarized.

You won't see these in other programs - but they all add up to a great user experience that helps justify your choice of the Mac platform (if you're not going to use native Mac software, why go to all the expense of buying a Mac in the first place?!).

Case Study: Windows Surface Pro

We paid particular effort to supporting Microsoft's new range of Surface Pro tablets. This meant adapting the software to work in a "Tablet" mode and devising new code to support multi-touch control.

  • Native Windows interface.
  • Uses the Microsoft installer.
  • Beautiful high-DPI graphics.
  • Multi-touch rotation and scaling
  • Works with the Leap Motion 3D controller
Mac Logo Windows 11 Logo

We develop genuine Mac and Windows programs.

Give your Computer the Software it Deserves

If you spend a fair amount of time on your computer, you'll appreciate the difference our no-compromise approach makes. And if you've recently bought a new computer, you'll really see the difference!

First-Class Support

Using CrystalMaker is easy - but to get you up-to-speed as quickly as possible, we include a handy tutorial, designed to familiarize yourself with the essential program features. Online Help provides a quick reference to the interface and capabilities - and for the definitive reference, we include a highly-detailed and profusely-illustrated 160-page User's Guide. This is supplied in Adobe PDF format, for easy searching - and includes page thumbnails for quick browsing.

Last, but not least, we're proud of our first-class technical support, which includes regular incremental software updates, as well as a prompt and personalized response to queries.

Over 25 years of innovation

Try it out for yourself: Download CrystalMaker for Mac or Windows today. Plus, learn how our low-cost, flexible site licensing helps empower your research and enthuse your undergraduate students.

Copyright © 2023 CrystalMaker Software Ltd. All rights reserved. | Terms of Use & Privacy