The accuracy of the KMC predictions is the result of the precise estimation of the reaction rate coefficients at the different temperatures. For each reaction, a linear regression following either the Arrhenius model or the zero-barrier model is computed (Fig. ). The difference between the prediction of the rate to new conditions and the rate that is measured on an MD simulation in these conditions can be calculated. For example, at 4,000 K, the coefficient of determination R 2 between the extrapolated rates and the measured rates is 0.92 (see Supplemental Materials Fig. ).