Viewing Molecules/Crystals/Powder Diagrams/Contacts

Graphical User Interface


This module apart from the usual visualization tasks (molecule and crystal viewing) has additional options, unfolded on the figure. It automatically recognizes sorts of atoms in organic, organometallic and inorganic compounds; calculates energy of the most strong contacts in crystals and superposition of molecules; visualizes powder diagram and potentials for atom´s sorts found for a given molecule.


As all others, this module has specific help menu, and equipped with "show-case" examples.

Right figure shows 3D-diagram of molecule AVUPOY02 (above one can see additional options of interactive menu). Left figure shows visualization of the strongest contacts realized in crystal structure of AVUPOY02. The energy of the contacts can be used further for the aims of crystal engineering (see example in literature)


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