Here, the Jammy Key framework uses the JKQC script (further described in the next chapter). JKQC allows users to filter structures based on both energetic and structural criteria; for example, the radius of gyration can be used to filter out molecular clusters that have fragmented during optimization. One can, for instance, filter out all structures that have a radius of gyration greater than 10 Å, and energy of 𝑥 kcal/mol higher than the lowest energy found. Appropriate values for 𝑥 require a benchmark examination as they depend on the type of system, the cluster size, as well as the level of theory used at the step preceding the filtering. For example, Kubečka et al. used a threshold of 5𝑀 kcal/mol for filtering after the XTB optimization step in their study on very strongly bound sulfuric acid-guanidine clusters, where 𝑀 is the number of molecules in the cluster. However, lower values (e.g., 2.5𝑀 kcal/mol) may be appropriate for more weakly bound clusters. The energy threshold should use a high enough cutoff to account for energy reordering due to differences between the different QC methods and possible reordering due to post-corrections.