Performance statistics for most ranked methods in CB8 and GDCC were relatively similar. The similarity in the results is likely due to these methods using the same energy model (GAFF and TIP3P). There were a few methods with slight differences in the chosen energy model (such as using GAFF and TIP4P rather than GAFF and TIP3P) or use QM/DFT based approaches, yet have similar results to those with GAFF/TIP3P. However, a couple methods stand out as clear top performers or perform particularly poorly (Figures and).