JKCS is able to construct clusters with an arbitrary number of components. However, the number of dimensions to study increases with the number of components, especially when various different combinations of {𝑥, 𝑦, 𝑧, 𝑢, 𝑤} need to be examined. There is no general solution for this problem. One could potentially lump some monomers 114 together based on similarity or use machine learning (ML) methods to accelerate the CS. Another option would be to use a lower level of theory along e.g., the water (𝑤) axis.