PotentialCalculation.jl Documentation
PotentialCalculation, PotentialFitting and PotentialDB together form a group of packages that can be used to calculate, fit and store molecular potentials, used on QM-MM simulations of noble gas matrix isolation experiments.
Features
PotentialCalculation
- Calculate potentials with ORCA or Psi4
- Automatic sampling of calculation points
- Supports parallelization of calculation across compute nodes
PotentialFitting
- Define new potentials easily
- Fit potential using methods provided by ScikitLearn
PotentialDB
- Store computed data
- Public storage to computed data
- Easily manage calculated potentials