SingleCrystal 可類比 x 射線、
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
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.
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
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.
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  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
SingleCrystal is available in two separate versions, for Windows
(XP/Vista/Windows 7), or for Mac OS X (including "Mountain Lion").
Mac and Windows versions share the same binary file format, and
similar feature sets, making cross-platform working and
Each version is designed, from the ground up, for its respective
operating system, offering genuine operating system support and
maximum performance - with no compromises.