This script takes the output from MS Morphology (growth morphology task) and recalculates attachment energies (Eatt) using DMol3.

Eatt is defined as follows:

Eatt = (#Atoms in bulk)/(#Atoms in slice)*Etot_slice - Etot_bulk

Recalculating the attachment energies allows you to (a) use QM Energies to generate the habit and b) use COSMO to simulate a "static" solvent environment. It could also easily be modified to take a BFDH output and generate more realistic morphologies for inorganic materials.

This script will pick the most relevant facets (exposed) facets from the Morphology output/ Since CPU time rises sharply as more facets are considered, the user can restrict the number of facets to be considered together with a coverage cutoff. This is to avoid calculating many high index facets that contribute little to the overall morphology.

Note: To update the Morphology habit in Materials Studio, select the "hkl" and newly computed Eatt columns. Change the Morphology task to "Generate habit" and hit "Run".