Technical Specifications

Program features and operating requirements.

Mac System Requirements

CrystalDiffract 6.9 for Mac is a Universal Binary which runs natively on Apple Silicon as well as older, Intel-based Macs.

As a bundled application all program resources, online help, tutorial and user's guide are saved inside a single application icon, making for easy drag-and-drop installation.

Operating-system support:

  • macOS 13 "Ventura"
  • macOS 12 "Monterey"
  • macOS 11 "Big Sur"
  • macOS 10.15 "Catalina"
  • macOS 10.14 "Mojave"
  • macOS 10.13 "High Sierra"
  • macOS 10.12 "Sierra"

Minimum Requirements:

  • Apple Silicon or Intel Mac running Mac OS X 10.12.2 - macOS 13.x
  • 100 MB disc space.
  • 4 GB RAM.

Windows System Requirements

CrystalDiffract for Windows is distributed as a compressed installer package, ready for auto-run.

Operating-system support:

  • Windows 11 (recommended)
  • Windows 10 (recommended)
  • Windows 8
  • Windows 7 (Service Pack 1)

Minimum Requirements:

  • 64-bit PC running Windows 7 or later.
  • .NET Framework 4.6 or later
  • 100 MB disc space.
  • 1 GB RAM.
  • Mouse with scrollwheel or trackpad recommended.

Genuine Mac & Windows Performance. We do not use "lowest-common-denominator" cross-platform porting technologies. Instead, we develop native applications for each platform, using the official developer tools, designed to take full advantage of your hardware and operating system, to deliver an elegant, rich and seamless user experience.

File Input

CrystalDiffract supports drag-and-drop loading of data files, which can correspond to saved diffraction experiments, crystal structure files, or text files containing real diffraction data.

Crystal Structure Import:

  • CIF - including multi-structure files (each structure generates a separate diffraction pattern, within the same window).


  • CMTX (CrystalMaker text file: an easy, human-readable format: much safer than CIF!)

  • CMDF (CrystalMaker binary crystal file, generated by versions 7 or later for Mac, or version 1 or later for Windows.)

  • Direct Simulation Link via CrystalMaker's Transform > Powder Diffraction submenu, including "Live Powder Diffraction" mode.

Observed Diffraction Pattern Import:

  • XY (space-delimited) text file.

  • CSV text file.

  • Rigaku-Scintag ASC diffractometer file.

Diffraction Simulation

CrystalDiffract lets you simulate diffraction patterns from powdered samples, using a choice of X-rays or Neutrons Intensities are calculated using published atomic scattering factors / neutron scattering lengths, which can be viewed and edited in the program's Scattering Factors window. Site occupancy values and any atomic displacement parameters ("thermal ellipsoids") are also used in this calculation.

Diffraction modes supported:

  1. Constant-wavelength X-ray Diffraction (traditional laboratory source). Intensity as a function of 2θ, d-spacing, 1/d or Q-space (2π/d).

  2. Constant-Wavelength Neutron Diffraction (e.g., reactor source). Intensity as a function of 2θ, d-spacing, 1/d or Q-space (2π/d).

  3. Constant-Wavelength Electron Diffraction (e.g., powder rings in a transmission electron microscope). Intensity as a function of 2θ, d-spacing, 1/d or Q-space (2π/d).

  4. Energy-Dispersive X-ray Diffraction, (synchrotron source). Intensity as a function of energy, d-spacing, 1/d or Q-space (2π/d).

  5. Time-of-Flight Neutron Diffraction (neutron spallation source). Intensity as a function of time-of-flight, d-spacing, 1/d or Q-space (2π/d).

Simulated Instrument Controls:

  • Wavelength (angle-dispersive diffraction)

  • Detector 2θ Angle for energy-dispersive and time-of-flight simulations.

  • Neutron Flight Path: total distance, in metres, for time-of-flight simulation.

  • Peak Profile: Lorentzian, Gaussian, Pseudo-Voigt (variable eta), Delta

  • Instrumental Peak Broadening: constant values for constant-wavelength and EDX simulations; variable broadening for time-of-flight neutron diffraction according to the specified instrument resolution (Δd/d)

  • Zero Correction plus intensity offset and scale factor (for observed datasets).

  • Background Function. Users can specify a background function by editing control points in an easy and intuitive manner. The background can be toggled on or off at any time.

  • Logarithmic Intensity Mode. Intensities can be displayed on either a linear (default) or logarithmic scale. In "Film" mode, you can also simulate the photographic film response, by adjusting the film's gamma parameter in real time.

Simulated Sample Controls:

  • Full Crystal Structure. CrystalDiffract provides complete control over the crystal structure, including spacegroup symmetry, lattice parameters, fractional coordinates of sites in the asymmetric unit, site occupancies (unlimited occupants per site), isotropic and anisotropic atomic displacement parameters ("thermal ellipsoids").

  • Real-Time Lattice Parameter Control. Adjust cell parameters and cell volume in real time, using slider and text controls in the Parameters List. Great for simulating structural distortions and the effects of displacive phase transitions.

  • Real-Time Site Occupancy Control. Site occupancies can be adjusted in real time, using slider and tet controls in the Parameters Lis. Any number of elements can be assigned to an individual site, to simulate the effect of substitutional disorder: simply use the Add or Remove controls in the Parameters List. Precise site composition can be set using the Zero Occupancies commmand, and then typing in individual values in the Occupany list in the Parameters List.

  • Toggle Control for Displacement Parameters. You can enable or disable thermal parameters for any site, using a checkbox control in the Parameters List. This is a good way of assessing the contribution made by atomic displacement parameters to the overall intensities.

  • Size Broadening. Isotropic particle size broadening correction to the peak widths.

  • Strain Broadening. Isotropic, percent strain broadening correction to the peak widths.

  • Preferred Orientation. Choice of sample geometry: platy crystals or needle-like crystals in a capillary. Degree of alignment can be continuously varied, with simulation assuming a weighted (constant sample) March-type correction.

  • Multi-Phase Mixtures. CrystalDiffract lets you define any number of simulated mixtures in a given diffraction window. Each mixture can have one or more components, which you can add simply by dragging them into the appropriate mixture groups. Mixture composition can be adjusted in real time, via slider controls in the Mixture group of the Parameters List. Mixture totals can be locked, and text fields allow precise input of the overall composition.

Display Options

You can customize the display of observed and simulated patterns with the following controls:

  • Show/Hide Patterns. Toggle pattern visibility with checkbox controls.

  • Rearrange pattern order. Drag-and-drop patterns in the Patterns List to rearrange the plot order or use arrangement commands on the Patterns menu. Patterns can also be sorted by: Title, Colour, Visibility and Kind (i.e., Simulated, Mixture or Observed), via the Patterns List Actions menu.

  • Stack Patterns in "Graph" mode, using the toolbar and menu controls (a Collapse command is also available)

  • Label reflexions. Choice of label types, styles and colours. Option to suppress labelling for weaker reflexions by specifying a minimum relative-intensity threshold. Label content can include: hkl, d-spacing, x-value, phase name (or blank). Optional label rotation, arrow/tick display, and positioning: top or bottom of the screen, or "floating" above each profile.

  • Overlay Peak Profiles. You can optionally display peak overlays for individual reflexions in a simulation: a good way to reveal overlapping influences in a complex diffraction profile.

  • Graph Plot Style. Extensive control over profile line style (solid, dashed, dotted, hidden), line width, colour, shadow, fill-from-zero. Optional display of data markers, in a wide range of styles, with size control.

    (Automatic pattern colouring options, including Spectrum colouring and a reset facility, are available from the Patterns List Actions menu.)

  • Film Style. CrystalDiffract provides a number of colour scales for depicting "film" simulations, including traditional Film Negative or Positive, plus Spectrum, Fire and Ice themes. The simulated film's gamma response can be adjusted in real time: higher gamma values help to accentuate weaker reflexions, in the presence of stronger ones (i.e., mimics the traditional, non-linear, photographic intensity response curve).


CrystalDiffract provides real-time controls to manipulate simulated and/or observed diffraction patterns:

  • Horizontal Scrolling: click and drag with the mouse, or use a two-finger horizontal slide gesture on your trackpad. Optional scroll left/right toolbar buttons.

  • Intensity Scaling: use the mouse wheel, or use a two-finger vertical slide gesture (trackpad). An Autoscale Y button is available on the toolbar and this can be customized to add optional intensity scaling buttons.

  • Range (x-axis) scaling: use the toolbar zoom buttons, the intuitive "pinch-to-zoom" gesture on your trackpad, or the Scroller control which provides a full-pattern preview with a draggable and resizable "thumb". An Autoscale XY button is available on the toolbar.


CrystalDiffract lets you measure observed & simulated patterns directly on the screen.

  • Cursor tool: click and drag to display position, d-spacing and intensity.

  • Ruler Tool: measures arbitrary distances (and intensities). Simply click and drag the ruler around the screen, or use its vertical and horizontal cursors for precise positioning. Contextual menu provides commands to reposition at half-height (great for measuring peak widths, Full-Width-at-Half-Maximum), copy distance and intensity values, and to customize the ruler's appearance.

  • Peak Tips: identify reflexions as you move the mouse; can be expanded to reveal complete diffraction data. Double-click the highlighted reflexion to reveal it in the Reflexions List.

  • Search: instantly locate any reflexion by typing its indices into the Search field in the main window.

  • Browse and Sort reflexions listed in the Reflexions List, which can be displayed in the main window. Double-click any row to move to the position of the corresponding peak in the Graphics pane.

Data Processing

CrystalDiffract lets you process your observed data, converting x-values, applying offsets and relative intensity scaling, smoothing data and removing the background.

  • Convert x-values (e.g., to convert time-of-flight data from microseconds to milliseconds).

  • Relative intensity scaling adjustment in real-time, to match your observed intensity scale with that used for simulations. (This can be done automatically, via a checkbox setting in the Position & Scale group of the Parameters List, but can be fine-tuned using real-time slider and text controls).

  • Horizontal and Vertical Offsets. Adjustment via real-time controls in the Parameters List.

  • Data Smoothing. Smooth noisy data in real time, using the Smoothing controls in the Parameters List. This is a non-destructive change which can be toggled on or off at any time. You can preview the smoothing as you make adjustments.

  • Background Subtraction. Subtract the background, using real-time adjustments, using the Background group in the Parameters List. Unlike other programs which rely on either complex parameterization or on being able to fit a curve through areas of (reflexion-free!) data, CrystalDiffract takes a far more intuitive approach. Simply click and drag to define your background function, using intuitive Bézier Curve control points. Preview the background subtraction in real time. Instantly toggle background subtraction on or off. It's a great solution that works for all scenarios, including densely-packed datasets with complex, multi-source background contributions.

Data Output

Simulated diffraction patterns:

  • Reflexions List, sorted according to the on-screen list, and including: Miller Indices, d-spacing, x-value, intensity, relative intensity (%), multiplicity, N-value, Lorentz-polarization (Lp) factor.

  • High-resolution profile (xy text file).

  • Structure factors: Miller Indices, d-spacing phase angle (°), Lorentz-polarization factor, real- and imaginary parts of the structure factor (F), intensity.

  • Crystal structure export to: CIF and CMTX text formats.

  • Crystal structure direct visualization link with CrystalMaker. (Simply select any simulated pattern and choose the Visualize command from the Pattern menu or the Patterns List contextual menu)

Observed patterns and Simulated Mixture patterns:

  • Calculated profile - includes any changes to scaling, offsets, smoothing and background subtraction.

Graphics Output

CrystalDiffract provides high-resolution vector graphics output from the diffraction window and also the Scattering Factors graph:

  • Copy graphics to the clipboard. (Right-click to display a contextual menu and choose the Copy Graphics command.

  • Drag-and-drop graphics into other programs. (Click in the Graphics pane, outside the graph border, and drag the translucent image into a destination graphics program.

  • Save to file: A wide choice of Vector (e.g., PDF on Mac; WMF on Windows) or Pixel (e.g., PNG, TIFF, JPEG) formats are available, some with transparency and variable output size. (Right-click to display a contextual menu and choose the Export Graphics command or choose: File > Export > Graphics.)

  • Print diffraction patterns at high resolution.

Support Options

CrystalDiffract comes with full-featured technical support, starting with support resources shipped with the program (online help and an illustrated user's guide), and including first-class technical support eligibility for registered users.

  • Online Help system, with index.

  • Quick-Start Tutorial, with study files included.

  • User's Guide. 180-page, deluxe illustrated guide, in searchable PDF format.

  • First-class technical support for registered users.

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