Visualisation of Energies from a Transition-State (NEB) Search using Terachem

This python (python.org) script (neb_energies.py) can be used for parsing the neb_*.xyz ouput geometries (where * is the geometry frame number) from a nudged elastic band (NEB) ‘transition-state’ search in Terachem (petachem.com). It extracts the energies (in Hartrees) for each frame from the xyz files and plots them using matplotlib (matplotlib.org) for quick viewing.

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