pele.landscape#
Landscape Exploration (pele.landscape)#
This module implements routines for exploring the energy landscape. This primarily consists of using DoubleEndedConnect to find connected pathways of minimum -> transition state -> minimum between two minima.
Double ended transition state search#
Double ended transition state searches are the main technique we use for exploring the energy landscape. We attempt to try to find a connected series of minima and transition states between two end point minima.
Connect manager#
The connect manager is a tool to organize which minima from a database are selected for double ended connect jobs.
Other utilities#
Core Routines#
These are some core routines used by this module. The user probably won’t need to call them,
but will want to know about them. Parameters for these routines can be changed by passing
dictionaries to DoubleEndedConnect.
More core routines can be found in the documentation for the transition_states module