Transition States notebook needs breaking down (and removal of carmm dependence at start)

logsdail / external_examples

Example scripts and Jupyter notebooks that complement the code presented in our repositories.

GNU General Public License v3.0

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Transition States notebook needs breaking down (and removal of carmm dependence at start) #1

Open logsdail opened 3 years ago

logsdail commented 3 years ago

The transitions states notebook is a bit overwelming. It might help to make a directory with several notebooks explaining how to do the transition state sampling. The dependence on carmm for a structure (just use original ASE code, perhaps) also needs removing.

This is a relatively high dependence as this is a good notebook to aid new starters in the group.

logsdail commented 1 year ago

These have been pulled out as outstanding issues:

discuss indices in input structures (CO2 as example, avoid rotation during neb
discuss symmetry operations (where possible) to reduce path size
discuss difficult energy landscape, optimisations of local minima, dissociation with fixed bond lengths