The above procedure yielded a rich array of conformations of C 14 H 30 , a sample of which is shown in Figure . The massive flexibility of this alkane, shown in this figure, is not surprising given that the single bonds permit substantial dihedral motion. However, the energies of such configurations, while high, are well within the sampling at 1000 K. This is discussed in more detail below. The major point in showing these is to highlight the challenge a ML fitting method confronts to precisely describe this large diversity of conformations.