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Range checking and automatic or manual constraints ensure the stability and reproducibility of the refinements. The refinement control displays a complete picture of all parameters, limits and constraints involved. HighScore with the Plus option has many advantages for Rietveld refinements.Īutomatic strategies and batches support the novice user to perform quantitative phase analysis, including the determination of an amorphous component. HighScore with the Plus option supports the charge flipping algorithm and difference Fourier plots for determination of the crystal structure from powder diffraction data. With the 3D structure plotting functionality, you can choose the colors of atoms, polyhedral viewing, and shift, turn, roll and zoom the structure in order to obtain the best view.
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The visual comparison of all scans in a cluster is possible as well as the distribution of clusters (on a measuring grid, on a well plate) is shown. It shows confidence areas around each cluster. This is useful for non-ambient experiments, mining samples and soil mapping, high-throughput screening campaigns and for monitoring the uniformity of industrial products.Ī principal components analysis (PCA) helps to visualize the mathematically determined clusters. HighScore with the Plus option makes large volume data processing fast and easy.Ĭluster analysis automatically sorts all scans of an experiment into closely related clusters and marks the most representative scan of each cluster, as well as outliers. Automatic classification or cluster analysis
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Additional data covers the about 150 non-standard space groups used in the ICSD structure database. The symmetry explorer tool contains the crystal symmetry, point- and Laue group, reflection conditions and special positions of all 230 standard space groups. An automatic standardization of non-standard space group settings is possible while loading such structure data. Lattice and structure transformations as well as cell reductions are supported. A Pawley fit to refine lattice parameters is another possibility.
DIFFRACTION PATTERN IN CRYSTAL MAKER FULL
The space group test is performed on either the full profile (Le Bail fit) or on indexed peaks. The unit cell refinement includes zero offset or sample displacement. HighScore with the Plus option contains four classical indexing routines (Ito, Dicvol, Treor or McMaille). Features Comprehensive crystallographic analysis