Software for Scientists Register   Contact    Follow us on Twitter    Search
About us Diamond Endeavour Match! Pearson's CD  

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.
Diamond - Crystal and Molecular Structure Visualization

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.
Endeavour - Structure Solution from Powder Diffraction

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.
Match! - Phase Identification from Powder Diffraction

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.
Pearson's Crystal Data CD-ROM - Non-organic crystal structure database