Program features and operating requirements.
Disc space: approximately 100 MB (includes program, help files, user's
guide, libraries, examples files).
RAM: 1 GB or greater.
CrystalMaker for Mac is a bundled application,
with all program resources, help files and user's
guide saved inside a single application icon,
allowing easy drag-and-drop installation.
- macOS 10.12 "Sierra"
- Mac OS X 10.11 "El Capitan"
- Mac OS X 10.10 "Yosemite"
- Mac OS X 10.9 "Mavericks"
- Mac OS X 10.8 "Mountain Lion"
- Mac OS X 10.7 "Lion"
- Mac OS X 10.6 "Snow Leopard"
- Intel Mac running OS X 10.6 or later.
- 100 MB disc space.
- 1 GB RAM.
- (No special video card required.)
CrystalMaker for Windows is distributed as
compressed installer package, ready for auto-run.
The installer will automatically unzip all components
and copy them to the appropriate locations on your
- Windows 10
- Windows 8
- Windows 7
- Windows Vista
- Windows XP (Service Pack 3 or later)
- PC running Windows XP SP2 or later.
- 100 MB disc space.
- 1 GB RAM.
- (No special video card required.)
- 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
- 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".
- 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 Browser 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
- Symmetry Options dialog 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 CIF files.
Provides spacegroup symbol display in the Edit > Structure
dialog, and in file output.
Site Data Input
- Site label (6 characters)
- Site occupancy fraction(s) - up to 3 occupants per site, each
with fractional occupancy defined. (Site occupancies also
imported from CIF, ICSD and CrystalMaker Text files; exported
to CrystalDiffract for powder diffraction patterns.)
- Fractional xyz coordinates
- Atomic displacement parameters (Uiso, Uij or Bij)
CrystalMaker requires only the fractional coordinates of
atoms in the asymmetric unit - the spacegroup symmetry is
used to generate the remaining atoms in the unit cell, out to
the range of fractional coordinates defined in the Set Range
Atom Colours and Radii
- Automatic recognition of element symbols, matching
current global element table
- Elements Dialog provides editing of global element
specifications, plus import/export of atom colour/radius
- Preset atom specifications
provided for Shannon & Prewitt "crystal radii",
covalent tetrahedral & octahedral coordination;
Cambridge Structures Database atomic radii;
Bonding and Polyhedral Options
- Auto-Generate Bonds option
- List Bonds command - provides bond searches and full,
concise, or histogram output around specified sites
- Bond Editor (Edit Bond Specs dialog) allows control
over individual bond specifications, including
minimum and maximum distances for bonding between
pairs of chemical elements.
- Multiple bond specifications for the same element pairs
make it possible to distinguish covalent from
hydrogen bonding (e.g., H--O versus H...O).
- Automatic generation of polyhedra, following
- Phong rendering model, with full control over
ambient, diffuse and specular reflection
from atom spheres, bonds, polyhedra and surfaces
- Polyhedral frame highlights
- Ambient and Point light intensities
- Depth Fading - control and extent
- Depth Profiling with real-time zoom control (Mac)
- Perspective view distance
- Stereo-pair plots, with control over image separation and +/- angular separation
- Red/blue stereo with stereo standout and angular separation options
Automatic Model Types
- Space filling
- Wire frame
- Polyhedral - including combinations
of the other model types
- Thermal Ellipsoids
- Surface Overlay option - with choice of
density fill, dot surface or translucent smooth
- Extensive choice of photo-rendered or colour/black-and-white
atom sphere and ellipsoid styles for individual sites
- User-defined thermal ellipsoid probability value
with option of plotting selected sites as spheres
of an arbitrary size (e.g., H atoms).
- Extensive choice of bond styles for particular bond
specifications (e.g., "C--O"), or for individually-
- User-defined relative bond radii for ball-and-stick
and stick model types.
- User-defined sphere radii, including control over
- Extensive choice of polyhedral styles for different sites
or atoms (Molecule mode).
- Scale line width option for atoms, bonds and
- Single, or multiple unit cells; user-defined
line width, style and colour
- Display of "xyz" or "abc" axial vectors
- Display of atom labels, by 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.
- Vectors can be added to any selected atom, in
user-specfied orientations [UVW], colour and
length. Multiple vectors can be imported from text
data (CMTX files), e.g., for visualization of vector fields.
- Lattice plane display (translucent)
- Background pictures
- Background colours and/or gradient fills
- Text boxes, with lines or arrows. Custom-defined
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
- 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.
- Bonds listing, with coordinates, distances and
angles for every site (printed in Bonds output file:
File > Export > Bond Data command).
- Screen ruler and real-time distance tool
- Arrow tool provides "rollover" with atom identification,
bond labelling and "info tips" with extended atom/coordination/bonding
- Distance between highlighted atoms
- Included angle between 3 highlighted atoms
- Torsion angle between 4 selected atoms
- Distance from selected atom(s) to a displayed lattice plane
- Centre-of-gravity of selected atoms, with distances to centre
- Angles between specified lattice vectors and/or
lattice plane normals (Calculate Angle dialog)
- Best-fit lattice plane through selected atoms
- Unit cell volume (printed in Bonds output file)
- Calculated density (Bonds file)
- D-spacings (displayed in Show Lattice Plane dialog)
- Multi-touch manipulation: pinch-to-zoom gesture,
rotate gesture; use a two-finger swipe gesture to rotate
about horizontal (X) or vertical (Y) axes.
- Mouse-driven structure rotation
- Mouse wheel support for x, y and z rotation (via keyboard
- Accelerated rotation option
- Toolbar rotator pad for rotation through precise angle
- 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
- 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)
- Display all atoms within a preset range of fractional
coordinates - up to the maximum number of atoms. (Range of atoms
plotted is not limited to integral numbers of unit cells!)
- Hide atoms by site, element, or individual selection
- Selection of entire molecule containing one selected atom
- Selection of first, second and more nearest neighbours,
using the Nearest Neighbour command (iteratively)
- Selection of symmetry-related atoms (and hence, bonds).
- Option to repair a selected coordination environment ("unhide
- 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
- Moveable origin. Specify a new origin in the structure,
or select one or more atoms and use the centroid.
- Insert an arbitrary block of space inside the unit cell,
e.g., so as to create inter-calated materials.
- Place Molecule option - inserts a molecular "cluster"
(any structure saved as a CrystalMaker molecule binary file)
into the current (crystal or molecule) structure
- 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
- Move selected atoms with the mouse or keyboard commands.
- Change atom type for any selected atom.
Graphics & Video Output
- 3D Printing Support. Export self-contained 3D models
suitable for printing, in the STL 3D (binary) file
- 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. Works
with OS X Mavericks software, including Pages 5 (Mac).
- Vector PICT (user-specfied size and resolution) saved
to disc. (Mac version)
- Photo-realistic pixel-rendered TIFF, JPEG, BMP, PNG, etc.
(user-specified size and resolution).
- Transparent background option (PC version)
- PDF file (via the Print command, Mac version)
- High-resolution printing
- QuickTime (linear) movies, recording structural
manipulation (video recorder as you work). User-defined
movie settings (frame rate, compression, etc.). Now
includes full H.264 compatibility.
- Automatic generation of QuickTime Virtual Reality (VR)
object movies - with user-defined angle ranges. Now
includes full H.264 compatibility.
- Option of Windows AVI video output.
- Automatic generation of rotating-structure movies,
with user-defined rotation steps, rotation speed,
CrystalMaker can also import a wide range of
graphics files, for use as background pictures.
- Different structures plotted in different windows.
- Display different views of the same structure in
- Display different structures in the same window
(hold down shift key when using the File > Open
- Bookmark your favourite views, using the Views pane
of the Overview window
- Graphical previews for all undo levels, custom views,
file favourites and recently-opened files
- Tile, Stack and Synchronize Windows commands
- Full Screen mode
|Number of Atoms ||unlimited (*)|
|Size of Asymmetric Unit ||unlimited (*)|
|Number of Polyhedra ||unlimited (*)|
|Faces per Polyhedron ||unlimited (*)|
|Vertices per Polyhedral Face||unlimited (*)|
|Number of Bonds ||unlimited (*)|
|Bonds per Atom ||unlimited (*)|
|Number of Windows ||unlimited|
|Views per Window ||unlimited|
|File Favourites ||unlimited|
|Recent Files List ||unlimited (**)|
|Undo/Redo Levels per Window ||unlimited (***)|
* Theoretical limit to 2 billion; in practise, only limited by
the amount of RAM in your system.
** Recent files are shown graphically in the Recent pane of
the Overview window.
The 20-or-so most-recently-opened files are
also listed on the File > Open Recent submenu.
*** The Mac version currently limits each window to a maximum
of 100 undo- and 100 redo levels.
Drag-and-drop text files into CrystalMaker for
immediate plotting. Auto-format recognition means you don't have
to individually load files through cumbersome dialogs - just
drag-and-drop one or more files into the same window.
|ATOMS ||•|| |
|CCL ||•|| |
|Chem3D Cartesian ||•||•|
|CMD5 ||•|| |
|CMM5 ||•|| |
|COLLADA 3D || ||•|
|CSSR ||•|| |
|DL_POLY History ||•|| |
|DMol3 ".car" ||•||•|
|DMol3 ".arc" ||•|| |
|FDAT (CSD) ||•|| |
|GROMACS ||•|| |
|GSAS ||•|| |
|HTML || ||•|
|ICSD ||•|| |
|LAMMPS ||•|| |
|MacMolecule 1 ||•||•|
|Molfile ||•|| |
|SDfile ||•|| |
|SHELX ||•|| |
|STL (3D Printer File) || ||•|
|STRUPLO ||•|| |
|TOPAS ||•|| |
|VASP ||•|| |
|VESTA ||•|| |
|WIEN2k ||•|| |
Unlike lesser programs, CrystalMaker provides highly-robust
handling of the most complex 'CIF' files - with fast loading of
massive datasets (> 100K atoms). The program also features
intelligent handling of VASP "POSCAR" and "CONTCAR"
structure files, with associated configuration files.
Additional data output options:
- Atom cooordinates listing
- Visible coordination data (coordination groups for each site)
- Crystal (ideal) coordination data
- Distances & angles report (summary of all nearest neighbours, distances & angles for each site)
- Element data (symbols, colours & radii)
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
- 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).
Copyright © 2017 CrystalMaker Software Ltd. All rights reserved.