When sampled over a comparable timescale of 25 ps, the MLP closely follows the free energy profile of LiCl computed with AIMD, identifying weakly solvated, compact cubic structures as the most stable configurations (Figure ). These agree well with species C4 and C5 previously characterized by AIMD, with a slight lowering of the first minimum by about 0.5 kcal mol -1 , and an associated increase in the barrier between the two species, although these differences fall within the uncertainty of the AIMD profile (Figure ). As the simulation time increases, the free energy computed by the MLP becomes increasingly distinct from the AIMD profile in the region of higher solvation. In particular, the plateaus at CN(Li-O) = 6.0 and CN(Li-O) = 7.0 evolve into distinct local minima with an associated decrease in free energy. This behavior is governed by entropic effects, as longer simulations allow for a broader sampling of the conformational space and, thus, the identification of additional distinct species characterized by the same total number of coordinated THFs. The fact that this is observed only in the higher solvation region highlights how the morphology of LiCl can be effectively reduced to a combinatorial problem involving the total connectivity of the system. The possible arrangements of Li-Cl and Li-O(THF) links correlate with the number of THFs, leading to an increased number of possible structures for more solvated states. Because these species differ in the arrangement of Li-Cl and Li-O(THF) links, while retaining the same overall number of bonds, these species are essentially isoenergetic. Given the multitude of combinations, the restricted timescales accessible by AIMD limit access to statistically prevalent morphologies, with a notable bias towards the initial conformation. By employing an MLP, we reduce the computational burden of these simulations by over two orders of magnitude and enable a more comprehensive and unbiased sampling of the conformational space.