Our results suggest that hyperparameter settings can be found for which reactions with low barrier heights are more likely to occur. To test this further we plot the estimated barrier heights vs the number of occurrences among the 100 trajectories shown in Figure . There are two main categories of products: those found by Grambow et al. and Maeda et al. (labels starting with "R") and other structures that are similar to those structures but differ in atom labels (labels starting with "P") or completely novel structures (labels starting with "N"). As we will demonstrate only the R points correspond to elementary reactions for which the barrier estimate reflects the lowest barrier from the reactant. Thus, these are the only points for which we expect an inverse correlation between barrier estimate and number of occurrences in the trajectories. There are seven such points in the plot (R37, R54, R69, R53, R62, R35, and R28) and with the exception of R28 there is a good inverse correlation meaning that products of reactions with low barriers are observed more often. The most likely reason that R28 is observed frequently despite having a relatively large barrier estimate is that the product consists of three separate fragments (ethenone, formaldehyde, and water), which will be favored due to the large change in RMSD relative to the reactant. While there are three other products consisting of three fragments (R29, R30, and R31) only R28 has a relatively low barrier (50 vs 70-88 kcal/mol at the DFT level) as well as a much lower reaction energy (-25 vs 25-45 kcal/mol at the DFT level). The most common occurrence is "P53 (trans)", the trans-isomer of R53. Inspection of a representative trajectory shows that an unstable intermediate (I1 in Figure ) is formed by transferring the -OOH hydrogen to the carbonyl group), which allows for free rotation about the C 1 -C 3 bond and thus, ultimately, a roughly equal probability of the cis and trans isomer. The second most common occurrence is P43a, which is the same as R43 (formic acid + oxirane) but with a different pseudo-chirality at the C 3 group (Figure ), indicating a different mechanism of formation from the reactant. Inspection of a representative trajectory shows that an unstable intermediate (I2 in Figure ) is formed by transferring the -OOH hydroxyl group to the carbonyl carbon. I2 is then converted to a very short-lived intermediate where both CC bonds are significantly elongated, so that the pseudo-chirality of C 3 can change easily before going to P43a.