The analysis described so far was performed on each of the 6 MD simulations and the reactions and rate coefficients are computed. In each of the 6 MD simulations, 4,000 to 20,000 total reactions are occurring within the 600 ps of the simulation, with more reactions occurring at higher temperatures. These reactions can be described with 200 to 550 unique reactions. The 154 unique reactions that are common between the 6 MD simulations are kept and form the basis of the "6 MD" KMC model. In order to make predictions on temperatures not included in the training data, the reactions rates coefficients must be extrapolated to these new temperatures. Before performing this extrapolation, a correction to the rates obtained with the Eq. 1 was made. As pointed out by Gillespie , the rates calculated in Sec. II D are associated with a number of reactant species, which is necessary to run the KMC simulation (see Sec. II G). However, the reaction rate coefficients that are considered when performing temperature extrapolation such as with the Arrhenius model, are associated with a concentration of reactants. Therefore, before performing any temperature extrapolation, the estimated rate coefficients were multiplied by V mj -1 where V is the volume of the MD cell and m j is the number of reactants in the reaction j considered. For further details about the justification of this calculation, the reader can refer to ref. .