Technical Specifications

Program features and operating requirements.

Mac System Requirements

CrystalMaker X for Mac is a bundled application, with all program resources (including structures libraries), help files and user's guide saved inside a single application icon, allowing easy drag-and-drop installation.

  • macOS 10.12 "Sierra" (strongly recommended)
  • Mac OS X 10.11 "El Capitan"
  • Mac OS X 10.10 "Yosemite"

Minimum Requirements:

  • Intel Mac running OS X 10.10 or later(*).
  • 500 MB disc space.
  • 4 GB RAM.

(*) Graphics Compatibility. We strongly recommend using a Mac with a dedicated video card, rather than relying solely on integrated graphics. If using Intel integrated graphics, you may need to turn off the program's "Use Latest Graphics" preference, to ensure full compatibility.

Windows System Requirements

CrystalMaker for Windows is distributed as a compressed installer package.

  • Windows 10 (strongly recommended)
  • Windows 8
  • Windows 7

Minimum Requirements:

  • 64-bit PC running Windows 7 or later.
  • Graphics card with OpenGL 3.2 capability (*).
  • 500 MB disc space.
  • 4 GB RAM.

(*) Graphics Compatibility. You must ensure that your graphics drivers are fully up-to-date before installing the software. Note that the standard Windows Software Update mechanism does NOT update your graphics drivers. For best results, please visit the graphic card manufacturer's website and download the latest drivers for your machine.

Genuine 100% Native Software. We do not use "lowest-common-denominator" cross-platform porting technologies. Instead, we develop native applications for each platform, using the official developer tools, designed to take full advantage of your hardware and operating system, to deliver an elegant, rich and seamless user experience.

Molecule Builder

  • Click with the Add Atom tool to define the positions of new atoms. Shift-click to simultaneously add an atom and a bond.
  • Atom Picker palette lets you change the atom type associate with the Add Atom tool.
  • Selection menu provides commands to duplicate, detach, move or edit any group of selected atoms.
  • Use the Relax Molecule command to optimize your molecule, via a sophisticated Monte-Carlo algorithm that takes into account the existing bonding, and auto-identifies carbon hydridisation.
  • Option to relax a selected group of atoms, independently of the rest of the structure: ideal for working with extended, macro-molecular structures.
  • Add Hydrogens command. Provides energy minimization for new H positions, leaving the remainder of the molecule unchanged - hence ideal for adding H atoms to an "X-Ray Structure".

Energy Modelling

  • Force field approach, using parameterised potentials calibrated using DFT.
  • 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.
  • Uses the best-available MM3 potentials, falling back onto UFF (Universal Force Field) where necessary. (Parameterised potentials calibrated using DFT, for greater accuracy.)
  • 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 interative visualizations of vibrations in the Vibrations Explorer.

Crystal Building

  • Build any crystal structure, using the Crystal Editor: spacegroup, unit cell parameters plus asymmetric unit.
  • Allows unlimited numbers of chemical occupants per site - e.g., to allow for subsitutional disorder. Formula input can be used (e.g., "T1" with Al 0.75 Si 0.25), without requiring use of duplicate mono-atomic sites (e.g., one "T1" with Al 0.75; second overlapping "T1" with Si 0.25).
  • Accepts coordinates as decimals or fractions, with automatic syntax checking.
  • Accepts atomic displacement parameters as isotropic parameter (Uiso), or anisotropic (Uij). (Bij values are used internally, and can be read from text files.)

Symmetry Handling

  • Auto-recognition of short and full international spacegroup symbols for all 230 conventional spacegroups, plus all alternate settings listed in the International Tables for Crystallography
  • Auto-recognition of Schoenflies symbols and/or spacegroup numbers
  • Symmetry Explorer allows easy navigation through crystal systems, lattice types and spacegroups, with optional display of unconventional settings and detailed spacegroup information. Spacegroups can be searched, by number, short or full international symbols, or using Schoenflies symbols.
  • Symmetry Browsing allows editing of lattice types, general equivalent positions and origin offsets
  • Automatic definition of symmetry-constrained lattice parameters (Constrain lattice parameter option)
  • Automatic spacegroup detection when loading text files. Provides spacegroup symbol display in the Edit > Structure dialog, and in file output.

Plot Range

  • Hide atoms by site, element, or individual selection
  • Customize atom visibilities by hiding or isolating groups of atoms
  • Spherical ("cluster") display option with real-time radius control
  • Crystal Plot Range popover: real-time control over xyz plot range

Atom Colours and Radii

  • Atoms can be coloured by default (element type), by site, or individually (by selection).
  • Atom styles (spheres or ellipsoid styles) can be applied on a per-element, per-site, or per-atom basis (e.g., using the Selection Inspector).
  • Wide range of styles, including photo rendered spheres, two-tone, beach ball, translucent - plus numerous stylized variants include square (vacancy), emoji (happy/sad), dotted, dashed, stripe-fill, etc.
  • User-defined sphere radii, including control over ball-and-stick spheres.
  • Automatic recognition of element symbols, matching current global element table: defines colours and radii.
  • Atoms Inspector allows switching between custom and pre-set tables of element radii (e.g., Van-der-Waals, Atomic, Ionic, Covalent)
  • Elements pane of the Preferences Panel provides editing of global element specifications, plus import/export of atom colour/radius values.
  • Shannon & Prewitt "crystal radii" are used by default, but can be changed to any of the preset element tables using the Preferences Panel.

Thermal Ellipsoids

  • Wide range of 3D (photo-rendered) and 2D (stylized) ellipsoid styles, including solid, octant-cut, translucent (with or without axes), equatorial markings, etc.
  • Option to display individual sites or elements as small spheres instead of ellipsoid.
  • User-defined thermal ellipsoid probability value with option of plotting selected sites as spheres of an arbitrary size (e.g., H atoms).

Bonding

  • Auto-Generate Bonds option
  • List Bonds command - provides bond searches and full, concise, or histogram output around specified sites
  • Distance Explorer provides a graphical summary of distances in the structure between specified sites and/or element combinations
  • Bonds Inspector allows control over individual bond specifications, including minimum and maximum distances for bonding between pairs of chemical elements.
  • Primary and Secondary bonds can be defined - the latter are assumed to be inter-molecular bonds
  • Multiple bond specifications for the same element pairs make it possible to distinguish covalent from hydrogen bonding (e.g., H--O versus H...O).
  • Wide range of bonds styles including cylinder, double & triple bond, dashed, dotted, banded, two-tone styles. Can be applied globally (i.e., as a property of a bond specification), or locally (to one or more selected bonds)
  • Choice of thick or thin cylinder styles; exact radius dependent on minimum sphere radius; can be customized in the Model Inspector.
  • User-defined relative bond radii for ball-and-stick and stick model types.

Polyhedra

  • Automatic generation of polyhedra, following bond generation.
  • Extensive choice of polyhedral styles including solid, translucent and hybrid styles (with ball-and-stick/vertex atom).
  • Assign polyhedral styles on a per-element, per-site or per-atom basis, using popover windows in the Atoms Inspector or Selection Inspector.
  • Option to display thermal ellipsoids (or atoms spheres) at vertices.
  • Option of Convex or concave polyhedra generation.
  • Curved faces display option for concave polyhedra (ideal for MOFs).

Preset Model Types

  • Ball-and-stick
  • Stick
  • Space filling
  • Wire frame
  • Thermal Ellipsoids
  • Polyhedral - including combinations of the other model types (e.g., polyhedra with ellipsoids at the vertices)

Unit Cell Display

  • Display single, or multiple unit cells.
  • Solid, dashed or dotted line styles with user-defined pen width and colour.
  • Emphasize Front Edges options: enhances the 3D impression by differentiating visible and hidden edges.
  • Translucent or opaque fill for cell faces.

Surface Overlay

  • Van-der-Waals or Space-Filling radii
  • Solvent-excluded surface - with user-defined probe radius
  • Dot, Smooth or Mesh styles
  • Colour by atom or custom colour
  • User-defined opacity

Lattice Planes

  • Multiple lattice planes in any orientation - including automatic generation of symmetry-related planes.
  • Display of parallel sets of planes.
  • Real-time control of plane position, via slider control.
  • Buttons to move planes to hkl intercepts, or to model centre

Volumetric Data

  • Visualize multiple periodic 3D datasets in the same window.
  • Imports: CASTEP, Gaussian CUBE, GULP, VASP and Voxel file formats.
  • Clamp data display range using slider controls.
  • Visualize data as: point cloud (gradient or size), projection on lattice plane(s) or isosurface (gradient or colour).

Atom Vectors

  • Vectors can be added to any selected atom, in user-specfied orientations [UVW], colour and length.
  • Choice of "From Atom" or "Through Atom" (William Tell) styles
  • Selected vectors can be edited en masse, including setting the orientation and style.
  • Multiple vectors can be imported from text data (CMTX files), e.g., for visualization of vector fields.

Annotation

  • Atom labels: element type, site, or for individually-selected atoms. Choice of global site labels, chemical element, atom numbers or z-coordinate display, with user-defined font and positional settings.
  • Bond labels (distance)
  • Overlay text boxes, with rich-text content, including superscripts and subscripts.
  • Lines and arrow overlays

Model Extras

  • Display of "xyz" or "abc" axial vectors in any corner of the screen, or the centre.
  • Legend display: with or without a border or translucent fill; can be dragged to different parts of the screen.
  • Customizable background colour, gradient fill and/or background picture (imported from a graphics file)

Rendering Options

  • Phong rendering model, with full control over ambient, diffuse and specular reflection from atom spheres, bonds, polyhedra and surfaces
  • Up to 4 light sources (ambient plus 3 spotlights), with real-time control via sliders and direction controls.
  • Polyhedral frame highlight option: subtle, light, dark (with adjustable thickness)
  • Depth Fading - control and extent
  • Depth Profiling with real-time zoom control (Mac)
  • Translucency supported for all model types - CrystalMaker does this "properly", compared to other programs, with correct overlaps and fading.
  • Live adjustment of Perspective view distance.
  • Stereo-pair plots, with control over image separation and +/- angular separation.
  • Red/blue stereo with stereo standout and angular separation options.

Molecular Crystal Tools

  • Show Asymmetric Unit command - the fastest way to show one or more intact molecules.
  • Display of optimum unit cell (complete unit cell contents with fully-intact molecules)
  • Option to repair a selected "broken" molecule.
  • Hide "stranded" (underbonded) atoms option
  • Hide Molecular Fragments option
  • Repair Molecular Fragments option
  • Select Entire Molecule option
  • Hide Other Molecules option

Selection Tools

  • Shift-click with Arrow tool to select groups of atoms.
  • Click-and-drag with Arrow tool to define rectangular selection.
  • Lasso tool.
  • Polygon tool.
  • Select entire molecule(s) containing one or more selected atoms.
  • Extend selection to nearest neighbours (can be repeated iteratively to grow a section.
  • Extend selection to an entire ring.
  • Selection of symmetry-related atoms (and hence, bonds).
  • Isolate or hide a selection.

Interactive Measurement

  • Screen ruler and Screen distance tool
  • Arrow tool provides "rollover" with atom identification and bond labelling.
  • Selection Inspector displays extended atom/coordination/bonding information.
  • Bond Distance tool with rollover mode (anchor the first atom; rollover other atoms as the distances are updated).
  • Bond Angle tool with rollover mode (anchor the first two atoms; rollover other atoms as the angle is updated).
  • Torsion Angle tool with rollover mode.

Calculation

  • Distances Explorer provides a colourful histogram display between any combination of element pairs in your structure. Customizable distance range and "bin" size, plus a "quasi-pair-distribution-function" visualization.
  • Nearest-neighbour bond searches: user-specified search distance from specified sites. Choice of detailed, concise, or histogram display in the Output pane of the Overview window.
  • Centre-of-gravity of selected atoms, with distances to centre
  • Bonds listing, with coordinates, distances and angles for every site (printed in Bonds output file: File > Export > Bond Data command).
  • Angles between specified lattice vectors and/or lattice plane normals (Calculate Angle dialog)
  • Angles between any displayed lattice planes
  • Distance from selected atom(s) to a displayed lattice plane
  • Best-fit lattice plane through selected atoms
  • Best-fit lattice vector through selected atoms
  • Unit cell volume auto-generated
  • Density auto-generated
  • Chemical formula auto-generated
  • Energy calculation for molecules
  • Porosity calculation
  • Porosity visualization: choice of negative (void) or positive (filled space) visualization.
  • Electron density simulation and visualization.

Manipulation

  • Multi-touch: pinch-to-zoom, rotate; use a two-finger swipe gesture to rotate about horizontal (X) or vertical (Y) axes.
  • Touch Bar rotation and zoom controls (MacBook Pro)
  • Leap Motion 3D hand gesture control: supports one-handed (3-axis) or two-handed (rotation + scaling) control with the Leap Motion Controller.
  • Mouse-driven structure rotation
  • Mouse wheel support for x, y and z rotation (via keyboard modifiers)
  • Accelerated rotation option
  • Toolbar rotator pad for rotation through precise angle steps
  • Auto Rotate command, provides controlled rotation through pre-controlled rotation sequences, including "jiggle-mode" and continuous rotation.
  • Toolbar scale buttons, with accelerated scale option (shift key down)
  • User-defined scale (dialog entry)
  • Mouse-driven movement of entire structure (Move tool)
  • Mouse-driven movement and rotation of individually-selected atoms (Arrow tool)
  • View down any lattice vector or plane normal (Set View Direction command)

Touch Bar Interfaces (MacBook Pro)

  • Library Browser
  • XYZ Rotation dials
  • Preset view directions
  • Zoom, auto scale, auto centre
  • Atom picker
  • Animation scrubber
  • Spin
  • Vibrational mode picker & scrubber

Transformation

  • Option to repair a selected coordination environment ("repair nearest neighbours").
  • Merge two-or-more selected sites into a single site (e.g., for a disordered structure).
  • Merge multiple structures into a single crystal or molecule.
  • Transform Crystal to Molecule (and vice versa) option
  • Lattice transformations: using a 3×3 transformation matrix to convert the unit cell (basis) vectors; pre-set conversions for common operations, e.g., hexagonal to primitive (rhombohedral axes).
  • Lattice plane projections. Project the unit cell onto the lattice plane of interest, to create a new "surface cell".
  • Moveable origin. Specify a new origin in the structure, or select one or more atoms and use the centroid.

Crystal Engineering

  • Combine multiple structures into the same window, e.g., to visualize domains or interfaces.
  • Insert a space in a crystal lattice, parallel to a lattice plane, with specified width.
  • Insert new atoms into the unit cell, using the Add Atom tool.
  • Duplicate atoms inside the unit cell.
  • Directly edit the coordinates and/or offsets of any selected atoms.
  • Move selected atoms with the mouse or keyboard commands.
  • Change atom type for any selected atom.

Graphics & Video

  • 3D Printing Support. Export self-contained 3D models suitable for printing, in the STL 3D (binary) file format.
  • COLLADA 3D output. Provides a handy interchange format, for conversion to third-party 3D formats. Works with Apple iBooks Author, to provide self-contained, fully-rotatable 3D images for use in iBooks on the iPad or Mac.
  • High-resolution graphics copied to the clipboard.
  • Vector graphics export to PDF or EPS (Mac), or WMF (Windows).
  • Photo-realistic pixel-rendered TIFF, JPEG, BMP, PNG, (user-specified size and resolution) - with option of transparent backgrounds (PNG and TIFF).
  • High-resolution printing
  • Save animations as videos, with option of loop back-and-forth. H.264 output in QuickTime (Mac) or AVI (Windows).
  • Automatic generation of rotating-structure movies, with user-defined rotation steps, rotation speed, looping, etc.

Window Options

  • Multiple windows can be opened and organised using Tile and Stack commands.
  • Works with Full Screen mode and "Spaces" (Mac)
  • Document tabs (macOS Sierra)
  • Multiple structures in the same window, shown as thumbnails in the Structures List.
  • Drag-and-drop structures between windows

Program Limits

(subject to system RAM)
  • Unlimited numbers of atoms, bonds and polyhedra.
  • Unlimited polyhedra sizes.
  • Unlimited number of structures per window.
  • Unlimited undo/redo levels (size of undo buffer can be constrained in the Preferences Panel).

Structure Import/Export

CrystalMaker provides automatic drag-and-drop import for around 40 different file formats - based on standarized file extensions or, in some cases, filenames (e.g., "HISTORY" for a DL_POLY file). Automatic format recognition can be overriden using the File > Open File with Format menu command.

FormatImportExport
1.ATOMS
2.CASTEP Cell
3.CASTEP Output
4.CASTEP Volumetric
5.CCL
6.Chem3D Cartesian
7.CIF
8.CMDF
9.CMDX
10.CMMF
11.CMTX
12.CSSR
13.Gaussian CUBE
14.DEN (Volumetric)
15.DL_POLY Config
16.DL_POLY Revcon
17.DL_POLY History
18.DMol3 ".car"
19.DMol3 ".arc"
20.FDAT (CSD)
21.GRD (Volumetric)
22.GROMACS
23.GSAS
24.GULP
25.ICSD
26.LAMMPS
27.Molfile
28.PDB
29.RMCProfile
30.SDfile
31.SHELX
32.STRUPLO
33.TOPAS
34.VASP Structure
35.VASP Volumetric
36.VESTA
37.WIEN2k
38.XYZ

Other Data Formats

FormatImportExport
1.Elements
2.Voxel
3.Coordinates
4.Visible Coordination
5.Crystal Coordination
6.HTML Structure
7.Distances & Angles
8.Vibrations List

Support Options

CrystalMaker comes with full-featured technical support, starting with support resources shipped with the program (online help and an illustrated PDF user's guide), and including first-class technical support eligibility for registered users.

  • Comprehensive online help system, with index, accessed via context-sensitive help buttons or menu commands.
  • Deluxe illustrated user's guide, in searchable PDF format.
  • Tutorial, in PDF format.
  • Online Video Tours.
  • Online Feature Tutorials.
  • Online Advice Centre.
  • Online User Forum.
  • First-class technical support for registered users, for the lifetime of the product (defined as being the interval between one first-digit version upgrade, and the next).
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