Scoring and Minimizing Crystal Structures

Graphical User Interface


The module scores (and minimizes) the energy of organic, organometallic, and inorganic crystal structures. The score of crystal energy is based on self-consistent empirical potentials for all atom types. Parameters of potentials are derived by data mining of the CSD. It allows to used also the other parameters sets (optionally). Being used in the module "Visualization", it helps to visualise the energy of the most strong contacts in crystal.


Along with the help menu, module is equipped with the running example (benzene crystal structures).


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