To analyze MMG conformations, we used the machine learning-based technique of Davies et al. This involves a cluster analysis of the 2D distributions from the radial-angular, three-particle correlation function (g 3 ). The atom triplet in g 3 consists of the central atom (B), its nearest neighboring atom (A), and any atom within a predetermined cut-off distance (C). Essentially, the function expresses the probability of finding atom C at a distance r BC from the central atom B when the vectors ⃗ r BA and ⃗ r BC form an angle θ ABC , see Figure in Davies et al. Either intra-or intermolecular local structures can be analyzed, depending on the atom selection.