srbogrid - Space-Reduced Bond Order Grid
This module calculates the Space-Reduced Bond Order grids for optimal configuration space sampling of the potenial energy curves for diatomics.
The code is based on the work described in: Rampino, S. (2016). Configuration-Space Sampling in Potential Energy Surface Fitting: A Space-Reduced Bond-Order Grid Approach. The Journal of Physical Chemistry A, 120(27), 4683–4692. doi: 10.1021/acs.jpca.5b10018
Tutorial
A short tutorial is available here as a jupyter notebook.