What is SingleCrystal?
SingleCrystal is an elegant program designed to make the world of diffraction,
reciprocal lattices and stereographic projections intuitive, interactive and
fun!
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.
Need Powder Diffraction? Try
our CrystalDiffract program
for x-ray or neutron powder diffraction.
Simulating electron diffraction for scapolite along [111]. An angle measurement
is visible and the stereogram drawer is open.
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 phase angle.
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.
Simulated patterns can be superimposed above observed patterns, for direct
comparison. With the Grid tool, auto-indexing is a breeze: just position the
grid points over your observed pattern (TEM or Precession photos) and let
SingleCrystal calculate the best-fit orientation and index your diffraction
spots.
Stereographic Projections
To help you navigate through diffraction space, you can take advantage of a live
stereographic projection ("stereogram") which can be displayed on the right-hand
side of each diffraction window.
The stereogram shows the angular positions of plane normals or lattice vectors
(zone axes) plotted as poles and optionally as great circle traces - and is
fully customizable. SingleCrystal can even display symmetry-related poles and
traces.
Stereographic projections for a triclinic crystal (left) and a cubic crystal
(right). The triclinic stereogram shows the planes 100 and 010 in the [001]
zone, superimposed over a stereonet. The cubic projection shows symmetry-related
planes and their traces, which were automatically added by SingleCrystal.
Data & Graphics Export
SingleCrystal lets you save your work in a self-contained session file, ready
for instant display next time you use the program. You can also export
diffraction data listings and "Zone Axes" files - useful for indexing observed
patterns.
Diffraction patterns (including background pictures and measurements) can be
printed at high resolution. You can also copy or export graphics and
stereographic projections in either pixel- or vector-based formats.
Cross Platform
SingleCrystal is available in two separate versions, for Windows
(XP/Vista/Windows 7), or for Mac OS X (Snow Leopard/Leopard/Tiger).
Mac and Windows versions share the same binary file format, and similar feature
sets, making cross-platform working and collaboration easy!
Each version is designed, from the ground up, for its respective operating
system, offering genuine operating system support and maximum performance - with
no compromises.