This is a very basic python implementation of Nudged-Elastic Band in python based on the paper: "Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points" by Henkelmann et al.
Usage should be quite straightforward with the additional python classes included but please check the example.py script in the root directory for a use-case of the 3-atom LEPS potential.
We also provide an example on how to use ORCA but it is very much provided as is.
Here, the two bold crosses are initial positions of two molecules. They are minimized to a threshold shown as black squares. A linear interpolated bath between the two (black circles) is then constructed and minimized using NEB (black cross with solid line).
The basic design philosophy for this implementation is that one constructs a path (currently limited to a linear interpolation between two molecules) and then the nudge elastic band operates on that path.