What is CrystalDiffract?

CrystalDiffract is designed to make the world of X-ray (or neutron) powder diffraction intuitive, interactive, and fun!

CrystalDiffract reads from saved crystal files, to simulate x-ray or neutron powder diffraction patterns on screen, with easy manipulation and measurement tools.

Real-time parameter controls let you experiment with diffraction and sample settings, with instant feedback. Combine these with instant mixture creation - and the ability to load observed data in the same window - and you have a powerful workbench application for researchers, teachers and students alike.

Simulating a phase transition from tetragonal (blue graph) to orthorhombic (red). Unit cell parameters can be edited on-the-fly to see how peak splittings change.

The New Diffraction

CrystalDiffract goes beyond traditional laboratory x-ray diffraction, with the ability to simulate diffraction from the latest synchrotron x-ray sources (white-radiation energy-dispersive diffraction) as well as ultra-high resolution neutron spallation sources (time-of-flight diffraction).

Of course, traditional laboratory diffractometer techniques are also covered, and you present your resuls as a diffractometer "trace", or a simulated diffraction film.

Simulating Mixtures

CrystalDiffract can simulate diffraction patterns from multi-phase mixtures. You can add new phases to a mixture simply by dragging and dropping files into a diffraction window and then clicking the Toolbar's "Mix" button.

You can have virtually unlimited numbers of components, adjust individual phase proportions in real time, and turn phases "on" or "off" using checkboxes in the Structures List. You can toggle between display of separate diffraction patterns (perhaps stacked, for greater clarify), and combined in "mixture mode".

Analyse Experimental Data

CrystalDiffract lets you import multiple experimental (xy) datasets for comparison with simulated data: just drag-and-drop text files into your diffraction window.

You can check your experimental data for impurity phases or other anomalies - or even attempt to identify an unknown phase using a match of observed and calculated data (the Structures list allows you to quickly scan through a list of ideal phases, relative to the observed data).

When the observed data have been characterized, baseline and zero-error corrections can be applied interactively, and a residual graph/film displayed on screen (together with a sum-of-squares difference calculation).

Plot Control

CrystalDiffract offers extensive plot control. You can select a pattern and choose from a wide range of plot styles. You can specify a precise plot range, or search for specific peaks. Scaling controls are provided for x and y axes, with a Magnify tool and auto-scaling option. You can also adjust the front-to-back ordering of multiple diffraction patterns, and automatically stack- or collapse the display.

CrystalDiffract offers high-resolution printing, re-sampling simulated diffraction profiles to match your printer's resolution. As an alternative to printing, you can export diffraction traces as text files, in xy format, with your chosen x-axis resolution.

Saving/Exporting Data

CrystalDiffract lets you save your work as a self-contained "session" file, for quick and convenient access next time you use the program. You can also export data files containing structural data, listings of custom-sorted diffraction data, structure factors, or diffraction profiles (e.g., for plotting in a spreadsheet or graphing program).

Cross Platform

CrystalDiffract is available in two separate versions, for Windows (XP/Vista/Windows 7), or for Mac OS X (Snow Leopard/Leopard/Tiger).

Each version is designed, from the ground up, for its respective operating system, offering genuine operating system support