9/16/2015

CrystalMaker:TechnicalSpecifications
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Technical Specifications
Program features and operating requirements.

Browse by category:
System Requirements
Molecule Builder
Symmetry Handling

Site Data Input

Atom Colours and Radii
Bonding and Polyhedral Options
Rendering Options
Automatic Model Types
Model Options
Display Options

Molecular Crystal Tools

Measurement
Manipulation
Transformation
Crystal Engineering
Graphics & Video
Window Options
Program Limits
Data Formats
Support Options

System Requirements
General Requirements
Disc space: approximately 100 MB (includes program, help files, user's guide, libraries, examples files).
RAM: 1 GB or greater.

Mac

Windows

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.

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 hard
drive.

Operating-system support:
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"
Minimum Requirements:
Intel Mac running OS X 10.6 or later.
100 MB disc space.
1 GB RAM.
(No special video card required.)

Operating-system support:
Windows 8

Windows 7
Windows Vista

Windows XP (Service Pack 3 or later)

CrystalMaker for Windows is currently a 32-bit application, but it is designed to run
on 64-bit systems.

Minimum Requirements:
PC running Windows XP SP2 or later.
100 MB disc space.
1 GB RAM.
(No special video card required.)

Genuine Mac & Windows Performance. 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.

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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".

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 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 Schoenflies symbols.
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 dialog.

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 values

Preset atom specifications provided for Shannon & Prewitt "crystal radii", covalent tetrahedral & octahedral coordination; Cambridge Structures
Database atomic radii; 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 bond generation.

Rendering Options
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

Ball-and-stick
Stick
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 shading

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Surface Overlay option - with choice of density fill, dot surface or translucent smooth shading

Model Options
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- selected bonds.
User-defined relative bond radii for ball-and-stick and stick model types.
User-defined sphere radii, including control over ball-and-stick spheres.

Extensive choice of polyhedral styles for different sites or atoms (Molecule mode).
Scale line width option for atoms, bonds and polyhedra
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 colours, fonts.

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

Measurement
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 information.
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)

Manipulation
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 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)

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Transformation
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 nearest neighbours").
Transform Crystal to Molecule (and vice versa) option

Lattice transformations: using a 33 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
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 selected atoms.

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 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. 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, looping, etc.
CrystalMaker can also import a wide range of graphics files, for use as background pictures.

Window Options
Different structures plotted in different windows.

Display different views of the same structure in different windows

Display different structures in the same window (hold down shift key when using the File>Open command)
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

Program Limits
Feature

Limit

Number of Atoms

unlimited (*)

Size of Asymmetric Unit

unlimited (*)

Number of Polyhedra

unlimited (*)

Faces per Polyhedron

unlimited (*)

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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>
OpenRecent submenu.

*** The Mac version currently limits each window to a maximum of 100 undo- and 100 redo levels.

Data Formats
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.
Format

Import

Export

ATOMS

CCL

Chem3D Cartesian

CIF

CMD5

CMDF

CMM5

CMMF

CMTX

COLLADA 3D

CSSR

DL_POLY History

DMol3 ".car"

DMol3 ".arc"

FDAT (CSD)

GROMACS

GSAS

HTML

ICSD

LAMMPS

MacMolecule 1

Molfile

PDB

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PDB

SDfile

SHELX

STL (3D Printer File)

STRUPLO

TOPAS

VASP

VESTA

WIEN2k

XYZ

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)

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).

Copyright 2015 CrystalMaker Software Ltd. All rights reserved.

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