The full-feature version of CrystalDiffract provides a wide range of versatile and powerful tools, with superb ease-of-use and elegant interface design.

Anyone with real diffraction data will find CrystalDiffract invaluable for data analysis - not to mention the mundane job of indexing diffraction peaks. The ability to simulate mixtures makes it easy to test multi-phase assemblages - and you can even estimate phase proportions by adjusting the volume fractions for your individual components in real time!

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).

Analysing Experimental Data. CrystalDiffract lets you import multiple experimental (xy) datasets for comparison with simulated data. 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).

Comparing diffraction patterns for a mineral sample (centre) with simulated patterns for different phases (top and bottom).

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).

Simulating Mixtures. CrystalDiffract can simulate diffraction patterns from 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.

Mixture components can be colour-coded, with their individual diffraction peaks superimposed on the composite diffraction trace.

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".,/p>

Diffraction From Imperfect Samples. You can simulate (isotropic) particle size and strain-broadening effects, and apply different settings to different diffraction patterns in the same window: invaluable for materials science and engineering, as well as clay mineralogy and ceramics applications.

Using CrystalDiffract to compare observed and calculated time-of-flight neutron diffraction patterns, for the mineral leucite.

Saved Diffraction Experiments. A diffraction experiment can be saved in a self-contained "session" file, so you don't have to keep track of original data files.

Enhanced Display. With the full version of CrystalDiffract you can display your diffraction patterns as a function of d-spacing or 1/d, and these can be printed at high resolution.

CrystalDiffract offers individual plot settings for selected diffraction patterns plotted in the same window. You can select a pattern and choose from a wide range of plot styles. You can also adjust the front-to-back ordering of multiple diffraction patterns, and automatically stack- or collapse the display.

Multiple diffraction patterns can be arranged in the same window, with individually-specified plot styles.

Export Data. You can export a wide range of data types, including:

• Detailed summary of crystallographic data and diffraction data (includes hkl values, d-spacing, x-value, intensity, relative intensity, multiplicity, etc.)
• Custom-sorted diffraction data (browse your data onscreen, apply your chosen sort criterion, then save the dataset to file)
• Structure factors (real and imaginary parts)
• Diffraction profile (tab-delimited x, y listing) can easily be loaded by other graphing/spreadsheet programs. User-defined x-interval lets you specify high-resolution output. Multiply-selected profiles can also be exported (x, y1, y2, y3...).