Electrostatic and hydrogeon bond contributions to lattice energy

Author: Max Petersen

Description

This script uses the Dreiding forcefield to calculate the electrostatic and hydrogen bond contributions to the lattice energy. The input document is a study table containing the structures in a column called 'Structures'. This script is intended for post-processing the results of a Polymorph prediction calculation. The lattice energy is calculated as:

E_latt = E_crystal/(#molecules per cell) - E_molecule

Modules: Materials Visualizer, Forcite

Access the script >