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Diamond
Crystal and Molecular Structure Visualization
Diamond, our well-known crystal and molecular structure visualization and
exploration program, is already used in more than 1,300
institutions in 64 countries all over the world. Its elaborate user
interface in combination with the large variety of outstanding features makes
it the ideal tool both for research and teaching. Due to Diamond's integrated
POV-Ray(TM) interface, even photorealistic crystal structure pictures
can be designed for presentation and publication.
More information and a free-of-charge demo version are available
from here.
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Endeavour
Structure Solution from Powder Diffraction
Endeavour is a powerful software for crystal structure solution from diffraction data.
More than twenty years of experience have entered into its innovative concept
and its elaborate user interface, making the solution of crystal structures an almost routine process,
The software has been designed basically for inorganic compounds but can also
be used for many organic molecule structures.
Even unexperienced users can prepare and perform the structure solution
calculation in a few steps: Simply follow the integrated "wizard" to enter the required data (unit cell
parameters, chemical composition, diffraction data), and let Endeavour do
the rest.
The structure solution is performed using a special variant of the "direct-space"
approach, namely a combined global optimization of the difference between
calculated and observed diffraction data and of the potential energy of the system.
Due to the additional usage of the potential energy, the method is much less
sensitive to low-quality diffraction data than e.g. direct methods.
More information and a free-of-charge demo version are available
from here.
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Match!
Phase Analysis using Powder Diffraction
Match! is an affordable, easy-to-use software for phase analysis using powder diffraction data.
It compares the diffraction pattern of your sample to a database containing
reference patterns, in order to identify the phases that are present.
Additional knowledge about the sample (like known phases, elements or density) can
be applied easily. In addition to this qualitative phase analysis, a quantitative
analysis can be performed as well, using RIR, Rietveld,
DOC or internal standard method.
As reference database, you can apply the included free-of-charge COD database
and/or any ICDD PDF database product and/or your own diffraction patterns or crystal
structure data.
You can quickly setup and run Rietveld refinements from within Match!, with
the actual calculations being performed automatically, using the well-known
program FullProf (by J. Rodriguez-Carvajal) in the background. Match!
provides a gentle introduction into Rietveld refinement, from fully automatic
operation (user-configurable) to the "Expert" mode.
More information and a free-of-charge demo version are available
from here.
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Pearson's Crystal Data
Crystal Structure Database for Inorganic Compounds
Pearson's Crystal Data is a crystallographic database published by
ASM International.
It contains crystal structures of a large variety of inorganic materials and
compounds, edited by P. Villars and K. Cenzual.
The current release 2022/23 contains about 380,000 structural data sets (including
atom coordinates and displacement parameters, when determined) for about 210,000
different chemical formulas, roughly 21,400 experimental powder diffraction patterns
and about 355,000 calculated patterns (interplanar spacings, intensities, Miller indices).
The database comes with an innovative retrieval software developed by Crystal Impact.
It offers a large variety of elaborate new features which makes retrieval of the desired
information extremely easy.
More information and a free demo version are available
from here.
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