REAKTORO

Reaktoro has been designed from the ground up to be a flexible and extensible computational modeling framework for simulating chemical reactions. Reaktoro's algorithms for chemical equilibrium and chemical kinetics calculations can be applied in a wide variety of modeling applications, from geochemical modeling of water-gas-rock systems to modeling the combustion of energetic materials... For large-scale modeling applications where millions to billions of chemical equilibrium and/or chemical kinetics calculations are required, Reaktoro offers accelerated on-demand machine learning (ODML) solvers that can speed up chemical reaction calculations by one to three orders of magnitude as demonstrated in Leal et al. [2017], Leal et al. [2020] and Kyas et al. [2022].