Notably, the energy barriers of synthetic systems change less when optimized compared to barriers from trajectory systems. This is likely due to higher atom density in trajectory systems: it is more likely in trajectory systems that atoms interfere with the transition path. In other words, the lowest energy reaction path changes more in trajectory systems relative to the interpolated path. This analysis also serves as a validation for the procedural structure building process. If the built structures were unreasonable, they would change more drastically during optimization compared to the structures produced by MD simulation. At a given translation, the optimized reactions generally show lower barriers (see also Figure ).