Min Energy Pathway

Minimum energy path (MEP) finding

autode.pes.mep.peak_point(energies: ndarray, point1: Tuple[int, ...], point2: Tuple[int, ...]) → Tuple[int, ...]

Find a point in an array of energies that connects two points via the minimum energy pathway. If there is no peak in the path then the highest energy point will be returned

Parameters:

point2 – Indices of another point on the surface

Return type:

(tuple(int, …))