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Software

Some of the software that is used in our research is available online, as shown below.

Important: This software is provided as is, with no guarantees; users should carefully check their own results. We do NOT offer any technical support.


Kinetica.jl

Kinetica.jlLink opens in a new window is a Julia code for automated kinetic-guided generation and exploration of complex chemical reaction networks.

GitHub Release
CDE

CDE is a Fortran chemical reaction-discovery code that acts as a driver for Kinetica.jl. It can also be used as a stand-alone code.

GitHub Release
KineticPredictorModel (KPM)

KPM is a Python package containing a machine-learning architecture for activation-energy prediction; it can be used in Kinetica.jl to support reaction-rate calculation.

GitHub Release