PotentialFitting.jl Documentation

PotentialCalculation, PotentialFitting and PotentialDB together form a group of packages that can be used to calculate, fit and store molecular potentials that can be used on QM-MM simulations of noble gas matrix isolation experiments.

PotentialCalculation Features

• Calculate potentials with ORCA or Psi4
• Automatic sampling of calculation points
• Supports parallelization of calculation across compute nodes

PotentialFitting Features

• Define new potentials easily
• Fit potential using methods provided by MLJ

PotentialDB Features

• Store computed data
• Public storage to computed data
• Easily manage calculated potentials