This repository contains all the interaction potentials for Helium-Benzene interaction. This includes

1. A Lennard-Jones potential
2. The analytical potential derived from DFT data given in Lee 2003
3. The analytical potential derived from CCSD(T) data given in Shirkov 2024
4. A gaussian process potential derived from CCSD(T)/CBS data jointly developed by the Del Maestro Group and the Vogiatzis Group at UTK.

The methods can be accessed as LennardJones, Lee2003, Shirkov2024 and V. Each function takes $$x,y,z$$ coordinates in Å and outputs the potential in Kelvin.

Installation

For now, we have not uploaded to pypi but the scripts can be installed directly from git:

pip install git+https://github.com/paulsphys/HeBz.git