Technical Specifications

Usability

Elegant, user-friendly & interactive

• 64-bit native Mac & Windows applications.
• Optimized for Apple Silicon and Intel.
• Supports macOS Sequoia & Windows 11.
• Elegant user interface: power without clutter.
• Supports drag-and-drop for fast data import.
• Multiple undo/redo levels.
• Multi-document synchronization.
• Haptic feedback (Mac): feel atoms & bonds.

Visualization

Pixel-perfect 3D graphics

• Gorgeous high-DPI “Retina” graphics.
• Depth fading and depth zoom/profiling.
• Stereo-pair plots.
• Out-of-the-screen red/blue stereo (colour).
• Auto perspective.

Molecule Builder

Point-and-click with optimization

• Duplicate, detach, move, edit atoms.
• Automatically add H atoms.
• Optimize geometry (minimize energy).
• Calculate energy.
• Simulate vibration modes & IR spectra.

Crystal Building

Easy to build complex structures

• Crystal editor with symmetry browser.
• Supports mixed/disordered site occupancies.
• Atomic displacement parameters (Uiso, Uij).
• Dynamic plot range control: arbitrary range in fractional coordinates along each axis with real-time update.
• Automatic range optimization to repair cation coordination at cell edges.

Molecular Crystal Tools

Finding molecules in crystals

• Show asymmetric unit.
• Show molecular unit.
• Show full cell contents with intact molecules.
• Hide/repair molecular fragments.
• Select/isolate individual molecules.

Atoms & Ellipsoids

Customize colours, sizes & styles

• Auto colour and size by site or element.
• Editable element colour/radius presets.
• User-defined ellipsoid probability level.
• Ellipsoids-as-spheres option (e.g., H atoms).
• Label by element, site label, atom number...

Atom Vectors

Show ferroelectric/magnetic dipoles

• Add to any selected atoms.
• Live editing of orientation, style, colour.
• Import vector fields from text files.

Bonding

Fast custom bond search & display

• Bonds Inspector with interactive editing.
• Distance histograms for element pairs.
• Primary and secondary bonds.
• Double, triple, dashed, dotted, striped styles.
• Thick or thin cylinder option.
• Customizable bond radius.
• Optional bond distance labels.

Polyhedra

Simplify complex structures

• Generated automatically, with bond search.
• Visualize massive zeolite cages, MOFs, etc.
• Solid, translucent, hybrid, blank styles.
• Show ellipsoids or spheres at vertices.
• Visualize concave polyhedra (curved faces).

Lattice Planes

Explore symmetry, surfaces & slabs

• Show multiple planes/sets of parallel planes.
• Generate symmetry-related planes.
• Move through structure; snap to intercepts.
• Slice structures; define slabs.

Surface Overlay

Molecular shapes & cavities

• Space-fill, van-der-Waals, solvent-excluded.
• Real-time probe sphere radius control.
• User-defined colour and opacity.

Volumetric Data

Visualize structure + properties

• Import and visualize multiple 3D datasets.
• Add/subtract datasets.
• Iso-surfaces/volumes, point clouds, slices.
• Real-time range slider control (with presets).

Overlays

Label with text, lines and arrows

• Add lines, arrows and rich-text boxes.
• Display customizable axial vectors.
• Legend, ruler/scale bar.

Rotation & Scaling

Real-time mouse/trackpad control

• Multi-touch gestures for rotation & scaling.
• Leap Motion® hand gesture control (Win).
• AI-powered hand tracking (Mac).
• Touchbar control (MacBook Pro).
• Precise angular input via Rotator popover.
• View along any lattice vector, plane normal.

Animation

Structural behaviour & dynamics

• Synchronize multi-structure sequences.
• Visualize structural behaviour.
• Visualize large-scale simulation trajectories.
• Rotate and zoom whilst animating.
• Scrubber control: fast-forward/reverse.

Selection Tools

Edit at the atomistic level

• Arrow/Rectangle, Lasso, Polygon tools.
• Grow selection iteratively.
• Extend to neighbours, ring, molecule.
• Select symmetry-related atoms or bonds.
• Hide/isolate a selection.
• Show atoms by element, site or molecule.

Direct Measurement

Measure atoms, distances, angles

• Selected atoms show coordination summary.
• Interatomic distances (with error propagation).
• Projected distances (in plane of screen).
• Arbitrary angles in plane-of-screen.
• Angle between any 3 atoms (with rollover).
• Torsion angle between any 4 atoms.

Calculations

Explore structural properties

• Porosity calculation.
• 3D porosity map.
• Distance map.
• Molecular volume.
• Surface area/volume calculations.
• Electron density map.
• Centre-of-gravity.
• Molecular centroids.
• Cavity Finder (add translucent centroids).
• Rings through selected atom.
• Interatomic distances.
• Atom density/distance histograms.
• Pair distribution functions: X-ray, neutrons.
• Polyhedral distortion indices.
• Planar packing factors.
• Inter-planar/vector angles.
• D-spacing calculator.
• Best-fit line/plane through selected atoms.
• Distance from selected atom(s) to plane.
• Unit cell volume, density, chemical formula.
• Framework automation: stylized display.

Transformation

Redefine your lattice

• Unit cell transformations + origin shift.
• Generate or collapse supercells.
• Visualize disordered sites (in supercell).
• Merge sites; merge separate structures.
• Interpolate structures (smoother animation).
• Bend lattice: nanocylinders, spirals, helices.
• Crystal ↔ molecule conversion.

Crystal Engineering

Design new structures

• Slab and surface generation.
• Insert block of space into crystal lattice.
• Place one structure inside another.
• Visualize interfaces/domain boundaries.
• Insert atoms; change element types.
• Move/rotate selected atoms in crystal.
• Spherical nanocrystals.

Crystal Energy Modelling

No supercomputers required!

• Relax any crystal structure on your desktop.
• Relax arbitrary surfaces or structural blocks.
• Fast Monte Carlo relaxation with subsequent least-squares refinement.
• Integrated potentials library.
• Smart potential selection.
• Monte-Carlo pressure/temperature simulations (constant NPT or NVT).
• Simulate temperature option.

Lattice Dynamics

Visualize phonons interactively

• Full phonon calculations.
• Infra-red spectra.
• Density of states.
• Dispersion curves between arbitrary points.
• Visualize, rotate, scale vibrational modes.

Thermodynamic Properties

Calculated from energy modelling

• Entropy.
• Heat capacity.
• Helmholtz free energy.
• Zero-point energy.
• Vibrational energy.

Physical Properties

Calculated from energy modelling

• Elastic constants.
• Bulk modulus, shear modulus.
• Young’s Modulus.
• Poisson’s Ratio.
• Acoustic velocities.
• Dielectric constants.

Output

Export graphics, video and data

• High-resolution graphics with transparency.
• Rotation, animation & vibration videos.
• 3D printing (via STL) + COLLADA 3D.
• Structures, coordinates, bonds, distances.
• Works with CrystalDiffract® and SingleCrystal™ (sold separately) to provide live structure/diffraction rotation and recalculation: edit a structure in real time at the atomistic level, and see its diffraction pattern update.

File Formats

Comprehensive import and export

Import Notes.

a. CIF: Imports multiple structures from a single CIF file, including thermal and error parameters (where available).

b. SHELX: Supports multi-part SHELX files, with the option to display a composite structure or individual states of the disordered model.

c. SYSTRE: Automatic colour-coordinated display of symmetry-related bonding.

Other Data Formats

Structures Library

(CrystalViewer)

• 1400 reference structures, for instant display.
• Major rock-forming minerals (400+)
• Zeolite frameworks (230).
• Structural architecture (animations).
• Basic structure types.
• Thematic libraries.

Support

Welcome to the family!

• 30-year track record of service and support.
• Full user’s guide (400 page PDF).
• Quick-start tutorial (PDF).
• Video tutorials + YouTube™ channel.
• Free technical support.
• Regular updates.