CrystalMaker SingleCrystal v2.2.5 Mac OS X

SingleCrystal can simulate X-ray, neutron and electron diffraction patterns from single crystals, as well as being able to display reciprocal lattice sections and stereographic projections.

Key diffraction techniques such as Laue, Precession & transmission electron diffraction are simulated, with real-time structure/diffraction rotation and control over sample thickness and instrumental parameters.

CrystalMaker Integration
SingleCrystal is designed to work with CrystalMaker, reading from saved crystal files to simulate diffraction properties. The two programs can be linked, letting you view a crystal structure in one window, and its diffraction pattern in another. With CrystalMaker's "Live Rotation Mode" enabled, rotating the crystal causes its diffraction pattern to rotate - and vice versa.

Real-Time Control
SingleCrystal lets you rotate your (virtual) crystal in real time, by clicking-and-dragging with the mouse, clicking toolbar "tilt" controls, or using the keyboard. Precise tilts can be entered, or you can define a view direction as a plane normal or lattice vector.

Other controls allow you to change the scale (camera constant), saturation, sample thickness, wavelength
and other parameters.

Measure and Explore
SingleCrystal can label reflexions, show systematic absences, and lets you measure distances and angles between diffraction spots. You can colour-code your patterns by intensity, wavelength, or even phaseangle.

Diffraction- and structural data can be browsed and sorted on screen. You can edit lattice parameters and site occupancies - and opt to exclude certain sites from the diffraction calculation.

Compare Simulated & Observed Data
You can use SingleCrystal as a virtual lightbox: just drag-and-drop a diffraction image into any window, zoom in to examine fine details, move or rotate the image. Use the translucent Ruler, Protractor and Grid tools to measure your pattern and copy the results to the clipboard.