In particular, we assess whether the atom species that are present in the reference molecule have been identified in the predicted structures ignoring the numbers of atoms for each atom species. More specifically, for each atom species we report sensitivity and specificity for detecting the presence of this species. In order to account for discrepancies in the number of atoms per atom species we also report the difference between the molecular formulas of the predicted structures and the reference structure (DM F ). We define the distance between two molecular formulas as the number of atoms that differ between the formulas when accounting for the atom species (not including hydrogen atoms). We report the minimum distance over all predictions divided by the average number of heavy atoms (DM F min ) as well as the average distance over all predictions divided by the average number of heavy atoms (DM F avg ).