This package has been archived following the release of Kinetica.jl v0.6.0, which implements all of KineticaASE and properly documents it too. It remains available for compatability with pre-v0.6.0 versions of Kinetica only.

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KineticaASE.jl

A modular kinetic calculator addon for Kinetica.jl, enabling calculation of temperature and pressure-dependent rates of reaction through the Atomic Simulation Environment (ASE).

This package makes use of ASE's implementation of the nudged elastic band (NEB) method to determine transition states of every reaction in a chemical reaction network (CRN), then characterises reactions through vibrational analysis to calculate their Gibbs free energies of activation $\Delta G^{\ddagger}$, which can be used to calculate reaction rates.