FIG. . Zero-barrier model (a) and Arrhenius model (b) plots of the logarithm of the reaction rate versus 1000/T for two different reactions. The linear regression (red) has been fit to the six training MD simulations data (blue). The test points (green) are computed from other MD simulations starting at various temperatures and with various starting molecules. The standard errors for the training and testing points are calculated using Eq. 2. The 95% confidence intervals (CI) and prediction intervals (PI) of the extrapolation are computed by using a bootstrap method described in Sec. II F. It can be observed that the 95% CI of the extrapolation increases the more the temperature deviates from the training range for the Arrhenius extrapolation case, and that most of the test points are indeed falling into the 95% PI of the extrapolation.