Technical Specifications

Program features and operating requirements.

Mac

Operating Systems

macOS 15 "Sequoia"
macOS 14 "Sonoma"
macOS 13 "Ventura"
macOS 12 "Monterey"
macOS 11 "Big Sur"
macOS 10.15 "Catalina"
macOS 10.14 "Mojave"

Hardware

Apple Silicon or Intel Mac running macOS 10.14 or later
1 GB free disc space
8 GB RAM

Notes

CrystalDiffract 7 for Mac is a Universal Binary which runs natively on Apple Silicon (M-series processors) as well as older, Intel-based Macs.
As a bundled application all program resources, documentation and example files are saved inside a single application icon, making for easy drag-and-drop installation.
Occasional internet access may be required for licence verification and/or update checking purposes.

Windows

Operating Systems

Windows 11 (recommended)
Windows 10
Windows 8
Windows 7

.NET Framework 4.8 or later required

Hardware

64-bit PC running Windows 7 or later.
1 GB free disc space.
4 GB RAM.

Notes

CrystalDiffract 7 for Windows is distributed as a compressed Microsoft-Installer package, ready for auto-run.
Occasional internet access may be required for licence verification and/or update checking purposes.

Genuine 100% Native Software. We believe in doing the best-possible job, so we don't take shortcuts - and we definitely don't use "lowest-common-denominator" cross-platform porting technologies such as Qt, wxWidgets or Java. Instead, we do things properly, starting with the official developer tools from Apple and Microsoft, and crafting real native masterpieces for each platform: giving you the best user experience, with maximum performance and full system synergy; an elegant, rich and seamless user experience to cherish.

Designed for Real Scientists and Engineers! Our software is designed to run "out of the box" on Mac or Windows computers. Installation is straightforward and can be done by the end-user on their machine - without requiring an IT department. (Note to IT Admins: this is high-performance software, designed for direct installation on a Mac or Windows PC; we do not recommend or support the use of third-party virtualization platforms.)

Better by Design

Native Applications for Best Results

64-bit Multi-Core Architecture for maximum precision and performance.
Universal Binary (Mac) runs natively on Intel and Apple Silicon.
Quick Look Plug-ins (Mac) for Finder thumbnails and previews.
Retina Graphics for gorgeous display on Mac & Windows.
Multi-Touch scroll and zoom.
Haptic Feedback. Feel your interface.
Multiple Undo/Redo Levels allows you to explore.
Secure code-signed, sandboxed and notarized (Mac) for your safety.
Native Microsoft Installer. Get started easily.

File Input

Live diffraction - or just drag-n-drop!

CIF - including multi-structure files (each structure generates a separate diffraction pattern, within the same window).
STRUPLO
CMTX (CrystalMaker text file: an easy, human-readable format: much safer than CIF!).
CMDF (CrystalMaker 7-9 Document).
CMDX (CrystalMaker 10-11 Document).
Direct Simulation Link via CrystalMaker's Transform > Powder Diffraction submenu, including "Live Powder Diffraction" mode.
XY (space-delimited) text file for observed data.
CSV text file.
Rigaku-Scintag ASC diffractometer file.

Diffraction Simulations

X-rays, Neutrons or Electrons

Constant-wavelength X-ray Diffraction (traditional laboratory source). Intensity as a function of 2θ, d-spacing, 1/d or Q-space (2π/d).
Constant-Wavelength Neutron Diffraction (e.g., reactor source). Intensity as a function of 2θ, d-spacing, 1/d or Q-space (2π/d).
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).
Energy-Dispersive X-ray Diffraction, (synchrotron source). Intensity as a function of energy, d-spacing, 1/d or Q-space (2π/d).
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).

Instrument

Your Virtual Diffractometer

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.

Sample

Your Virtual Powder Sample

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 List. 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

Custom Visualization

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).

Manipulation

Multi-Touch and More

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.
Magnify Tool: Allows simply click-to-magnify / shift-click to zoom out. Click-and-drag to define a "zoom rectangle" for precise range and scale control.
Move Tool: Click-and-drag patterns to rearrange them on screen.

Measurement

Interactive Screen Overlays

Cursor: click and drag to display position, d-spacing and intensity.
Ruler: 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.
Peak Finder: Automatically detect the strongest observed reflexions (out to a custom-set limit). Integrated intensities are measured and presented, with peak positions, in the Reflexions list.
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

Convert Observed Data

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).
Offsets. Adjustment via real-time slider controls, or by using the Move tool.
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.
Auto Background. Smart background detection and subtraction at the click of a mouse.
Flexi Background. When you need more flexibility - for really complex datasets with overlapping peaks - you can simply define your own background using intuitive Bézier Curve control points. Preview the results in real time and toggle on or off.
Pattern Addition & Subtraction. Subtract one pattern from another, or add any number of patterns. CrystalDiffract can cope with simulated and observed patterns with arbitrary data intervals, interpolating values as required.

Phase ID

Comprehensive Diffraction Lookup

Integrated diffraction database (over 500,000 entries), created from a sanitised version of the Crystallography Online Database (COD).
Instantly identify candidate phase(s).
Browse publication data.
Superimpose calculated peaks.
Load full simulated pattern via the COD.

Rietveld Refinement

It's Quick and Easy

Multi-phase support.
Constant and dual-wavelength XRD.
Constant-wavelength & time-of-flight neutrons.
Sophisticated background shaping (Chebyshev polynomials, up to 13 terms).
Automatically determines refinable parameters from crystal system & space-group.
Fully-automatic refinement mode, with option of further (manual) refinement cycles.
Unlimited cycle undos/redos.
Change profile type and fitting range during refinement.
Anisotropic temperature factor constraints.
Equivalence constraints option for isotropic temperature factors.
Optional damping parameters.
Trajectory window with quality-of-fit metrics.
Interactive colour-coded correlation matrix.

Data Output

Simulations and Observed

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

Graphics Output

High-Resolution Artwork

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

Welcome to the Family!

Quick-Start Tutorial, with study files included.
User's Guide. 200-page, deluxe illustrated guide, in searchable PDF format.
First-class technical support for registered users.
Free incremental updates (".1" and ".0.1" releases) for lifetime of licence.