Search for energy minima between two surfaces

Author: Stephen Todd

Description

Performs a grid scan between two layers in a periodic cell with the structures at each grid point being optimized. The script has been designed to search for energy minima between two surfaces of a molecular crystal in order to examine packing positions.

The script returns a study table containing the optimized and non-optimized structures along with the final energy.

Modules: Materials Visualizer, Forcite Plus

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