From molecular description to crystal structure

Graphical User Interface


The module allows to predict crystal structures of rigid organic, organometallic and inorganic compounds, basing on original Data Mining Force Field (see description to the module "Optimize Potentials"). The parameters of the potentials for all atom types (available in CSD) are derived by data mining. Predictions can be performed in the most common space groups. Program handles both and homo- and hetero-molecular crystal structures (co-crystals). As input information it needs the molecular geometry and can handle till 50 independent molecules.


Along with the help menu, this module also equipped with the running example of prediction for the two independent molecules:

The figure shows visualization of input molecules for a prediction of co-crystal Pigment Red181 with FEWWEJ.


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