What's New in CrystalMaker

Streamlined Windowing

CrystalMaker features an elegant window design with a new Sidebar combining the Site Browser and Notes pane, plus a new window toolbar with shortcuts to commonly-used features.

Overview Power

An Overview Window provides your "mission control", managing multiple structures in the the same window (Views), Recent and Favourite files, History (undo) states, plus output and progress data. This window supports drag-and-drop, for data and text: for example, you can drag-and-drop any file or folder into the Files pane, to display structures as resizable thumbnails.

Full-Screen Working

Focus on your work in Full Screen mode. Your structure is zoomed to fill the screen, with the toolbar hidden. Automatic menu bar and dock hiding is enabled, and you can summon up the appropriate palette windows to access the full range of tools, as needed.

Multi-Structure Workflow

Multiple structures can be loaded, processed and visualized in one seamless action. Just drag-and-drop a file sequence - or one multi-structure file (e.g., CIF, PDB, XYZ or DL_POLY) - into the same window. The corresponding structures are automatically loaded as View thumbnails, which can be browsed, edited, renamed, reordered or deleted.

Synchronize

Simply set up your first structure the way you'd like the other structures to look, then hit the Synchronize button. Your model type, bonding, colour, rendering and other settings are automatically applied to all your other structures.

Animate

Create instant animations for your window Views or File favourites. You can set frame duration, play mode, and full-screen option. To edit the contents of the animation, just click-and-drag frames to rearrange them, or drag them out of the pane to remove from the animation.

Save as Movie

When you're happy with your animation sequence you can export the frames to a QuickTime or AVI movie: ideal for sharing your results on the web, or in a PowerPoint or Keynote presentation.

3D Colour Graphics The Easy Way

CrystalMaker has long featured red/blue stereo graphics, but the new version takes this to a whole new level. Not only are the graphics much bolder, with enhanced dynamic range, but you can now view them in vivid colour.

No longer do you require expensive and bulky "shutter glasses" with old-fashioned CRT monitors; neither do you need to blow entire budgets on proprietary "Cave" graphic systems. Instead, you can sit comfortably in front on your modern, low-energy LCD display, with just a lightweight pair of oh-so-inexpensive red/blue stereo spectacles between you and your immersive 3D graphics.

Works Great with Projectors

Even better, you can share the experience with your colleagues and students: the wide viewing angles of modern LCD displays allows everyone in the room to experience the effect. And if you want to present your structures in a lecture or convention, you can project them in the usual way - just hand out extra sets of red/blue stereo glasses. Make sure to retrieve them afterwards though: once your audience has experienced the power of our 3D colour graphics, they'll all be clamouring for their own sets, and software to match!

An Out-of-Screen Experience

The Stereo Standout feature lets you move the 3D model back and forth, so that it appears to hover right outside the computer screen. Indeed, the greater your viewing distance from the screen, the more dramatic the results get. This is a great advantage when projecting the graphics: your audience will experience truly spectacular 3D effects. Just warn them to duck when you rotate your long-chain molecule in mid-air right before their eyes...

New Formats

CrystalMaker supports import of structural data from 9 new file formats:

• ATOMS
• DL_POLY "History" files (simulation trajectories)
• GSAS experiment (".exp") files
• Molfile
• SDfile
• VASP (intelligent import of structures & atom types)
• VESTA
• WIEN2k
• XYZ

This brings the number of file formats that CrystalMaker can read to more than 20.

PDB Crystals

CrystalMaker now supports the loading of PDB files (with the requisitite and valid crystallographic data) as full crystal structures, instead of isolated molecular units.

Faster Loading

Text files now load much faster, with multi-structure files loaded into the same window, with separate views for easy browsing and animation.

Robust CIF Processing

Unlike lesser programs, CrystalMaker provides reliable handling of complex 'CIF' files, supporting split data sets, handling duplicate site names, multiple site occupancies - and with fast loading of massive datasets (> 100K atoms).

Lattice Transformations

Change your lattice basis using the new Transform Cell command. Unlike lesser programs, CrystalMaker provides a user-friendly interface, with easy presets for common transformations (e.g., hexagonal to rhombohedral axes).

Advanced options include:

• General Matrix transformations
• Supercells
  (ideal for preparing input for computer simulation studies).
• Lattice Plane Projections
  (e.g., for easier visualization of crystal surfaces or interfaces).
• Movable origin
  (move to a selected atom, or point in space)
• Discard Symmetry command
  (convert spacegroup to 'P 1' whilst preserving contents of unit cell)

Molecule-to-Crystal Command

Convert aperiodic molecular data into periodic, crystallographic data. Ideal for working with computer simulations where tiling is required, or for simulating diffraction patterns from molecular data.

From Crystal to Diffraction - And Back Again

CrystalMaker and SingleCrystal can now be linked, so that rotating a structure in CrystalMaker causes the corresponding diffraction pattern to rotate in SingleCrystal (and vice versa).

To initiate the live link, enable CrystalMaker's Transform > Single-Crystal > Live Rotation Mode option, then simulate a diffraction pattern directly from CrystalMaker, using the Transform > Single-Crystal > New Pattern command. Your current structure is now linked with a new window in SingleCrystal.

To stop the live link, simply uncheck the Live Rotation menu command.

Save Rotation Movie

CrystalMaker now features a one-click Save Rotation Movie command: the easiest way to provide a self-contained rotating structure, for use on the web, in presentations, or on mobile devices.

One-Step QuickTime VR Output

CrystalMaker supports one-click access to QuickTime VR output, for self-contained, user-controllable "virtual reality" structure models.

Windows AVI Video

In addition to its full-featured QuickTime video support, CrystalMaker for Windows now offers the option of output in Microsoft Windows AVI format - ideal for embedding video into Microsoft PowerPoint presentations.

H.264 Video Support

CrystalMaker provides full-featured support for the latest H.264 codec: the new video standard for web and mobile devices. H.264 provides seamless, high-quality output, with minimal bandwidth requirements.

Edit Thermal Ellipsoid Data

Isotropic and/or anisotropic displacement parameters can now be edited using a completely-revised Edit Crystal window. Users can customize the data display, with the option of basic (coordinates-only) through to advanced (all data) view settings.

Thermal Ellipsoid Override

One of our most frequent requests was the possibility of turning off thermal ellipsoid display for specific sites in a structure, and to plot those sites (generally H atoms) as small spheres.

The Atoms pane of the Model Options window now includes thermal ellipsoid checkboxes in its scrolling list. Turning off a checkbox causes that site to be plotted as a sphere. The sphere radius can be customized using the new Thermal Ellipsoids Sphere Radius text edit field.

Leopard, Snow Leopard, Lion Support

CrystalMaker 8 for Mac is designed to run natively on the latest versions of Mac OS X including 10.5 "Leopard", 10.6 "Snow Leopard", 10.7 "Lion" and 10.8 "Mountain Lion". Windows, sheets and data browsers have been updated to take advantage of new system features.

Spotlight

Find files by chemical composition, density, cell parameters, volume, spacegroup, crystal system or notes. You can customize your Finder-based search criteria to include multiple requests, such as all files containing "Ca" and "O" within a preset density range.

Quick Look

You can now view the contents of your new CrystalMaker binary files, thanks to our Quick Look support. File icon previews are available at all times, and you can use Quick Look to get a more detailed view.

Recent Files

Quickly access recently-opened files via the File > Open Recent submenu. You can control how many items are listed here - or take advantage of the Recent files thumbnails in the Overview window.

New Spacegroups

Unconventional monoclinic spacegroups are now recognized, and supported, by the Edit Crystal window. These include 29 new spacegroups with their unique axes parallel to a, as well as spacegroups with unique axes parallel to b and c. A large number of "hidden" orthorhombic spacegroups have also been added.

New Background Gradients

New gradient shading options - linear, reflected, diamond and radial - give professional-level control to your model display. Gradients can be scaled and rotated, using the slider controls provided in the Background pane of the Model Options window. In addition, gradient starting- and ending- colours can be chosen independently of the "plain" background colour.

Enhanced Plane/Angle Calculations

A new, two-stage algorithm is now used for fitting a lattice plane to a set of selected atoms. The orientation of the last-displayed lattice plane can now be recalled in the View Direction or Calculate Angle windows. This streamlines the process of calculating angles between planes e.g., the angle between two benzene rings in a molecular crystal.

Improved Labelling

Atom labels can now be automatically positioned so as to minimize the chance of overlap. This is further enhanced by using font metrics to better vertically- adjust the label. As an alternative to relying on automatic label positioning, you can opt to convert selected atom labels into textboxes. These can then be edited and moved freely - ideal for final output.

Customize Ball-and-Stick Sizes

We have opened up the program to allow control over the relative radii of ball-and-stick spheres (compared to space-filling spheres), and the minimum radius used to plot ball-and-stick spheres. Thesesettings can be edited via new text fields in the Atoms pane of the Model Options window.

Progressive Undo/Redo

Both Mac and Windows version now allow multiple, progressive, undo and redo levels - letting you easily keep track of your changes. (For even easier "undo", you can take advantage of the graphical previews in the Overview window's History pane.)

Much More...

Learn about the complete set of changes for Mac and Windows versions.