Methanol simulations appear more challenging for mbGDML. RDF peaks with respect to experimental data are less intense (same as acetonitrile). The shape of g OO (r), Fig. , agrees well with the digitized experimental data. Classical simulations using GROMOS96 and OPLS/AA potentials have significantly more ordered liquid structure. For instance, their g OH (r) peaks are around 1.24 higher in intensity than mbGDML. While the g OO (r) is in good agreement with the experiment beyond 5 Å, the g OH (r) and g HH (r) curves are missing long-range liquid structure. Even though GDML employs a global descriptor, mbGDML is not capturing these long-range interactions. We suspect this is caused by truncations and cutoffs used in the MBE framework.