A modular kinetic calculator addon for Kinetica.jl, enabling fast prediction of temperature-dependent reaction rate constants.
KineticaKPM.jl uses the KineticPredictorModel (KPM) Python package to predict activation energies from the chemical structures of reactants and products. It calculates rate constants using a variety of Arrhenius-like equations, mainly using the collision theory approximation to calculate Arrhenius prefactors.
For information on installation, usage and development of KineticaKPM.jl, see the main documentation of Kinetica.jl (in progress).
This work is licensed under a Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International License