CrystalMaker Software launches all-new software for Mac and Windows

CrystalMaker Software Ltd has just launched all-new versions of its award-winning crystallography products, designed to provide fast crystal-energy modelling, Rietveld structure refinement, 3D diffraction visualization, plus interactive crystal shape building.

The flagship program, CrystalMaker 11, is the culmination of a 10-year research project, working with leading academics to open up the world of computational materials chemistry: empowering scientists to understand crystal properties on their Mac or Windows computers — without the need for arcane workflows or energy-wasting supercomputers.

The new software features full crystal-energy modelling, with lattice dynamics, phonon visualization, plus physical and thermodynamic properties predictions. These build on the existing software’s ease-of-use and elegant design, delivering the best visual understanding of complex structures and properties.

Other new features include dynamic "out-of-the-screen" 3D red/blue stereo, auto perspective, crystal range optimization, an interactive molecular-crystal packing explorer, silicate & phosphate framework automation and AI-powered hand tracking that leverages the "Neural Engine" built into Apple M-series processors.

CrystalDiffract 7 is a new powder diffraction program that features multi-phase "Rietveld" structures refinement and comprehensive Phase ID.

Not content with third-party software, the company created its own refinement engine from scratch: extensively optimized for multi-core performance and ease-of-use. An "Auto Refine" command provides a streamlined refinement process, with full manual control overrides.

Other new features include integrated Phase ID (no external database required), as well as automatic background subtraction, peak detection, integrated structures library and numerous user interface improvements.

SingleCrystal 5 is a new program for working with single-crystal diffraction data. New features include interactive visualization of diffraction properties and Brillouin Zones in 3D. The software also provides interactive crystal shape building with on-screen measurement of faces, vertices, edges and angles. Multiple shapes can be precisely oriented and combined to show twinning and topotactic relationships.

SingleCrystal 5 can now import data from Gatan DM3 and DM4 files and includes automatic detection (and measurement) of observed peaks, as well as auto-indexing of Laue patterns. An instant "snap-to-grid" command facilitates auto-indexing of TEM diffraction patterns. Real-time fast Fourier transforms provide interactive "optical diffraction" on the desktop: an invaluable reference for teaching and research (a reference library is included, for teaching).

CrystalMaker, CrystalDiffract and SingleCrystal are developed natively for Mac or Windows computers and can be downloaded directly from the company website, https://crystalmaker.com. Education and multi-user discounts are available.