PES Exploration

In chemistry and materials science, two types of Potential Energy Surface (PES) critical points are of particular interest: local minima and (first-order) saddle points and much time and effort can be spent trying to locate such points for a given system.

The PESexploration task in AMS bundles a set of tools that are capable of discovering minima and transition states automtically starting from any given starting structure on the PES.

Pes exploration gui

The available PESexploration tools are:

  • Process Search: A composite method for finding escape mechanisms from a state. This will find both local minima and saddle points.
  • Basin Hopping: A Monte Carlo method for finding local minima.
  • Saddle Search: A single-ended method for finding nearby saddle points.
  • Landscape Refinement: Given a pre-calculated Energy Landscape, re-optimize local minima and saddle points using a different computational engine/settings.
  • Binding Sites: Given a pre-calculated Energy Landscape, compute the binding sites.


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