Whereas in the previous section focused on pur C systems performance of the Hierarch and Partial models are expected to be identical (i.e., since they use the same underlying C-block parameters), performance for pure N systems will vary. Hence, in this section, we compare performance of the Standard, Hierarch, and Partial models against DFT. In general, we find that all models yield good recovery of the DFT equation of state (Supporting Information Table ), RDFs, vibrational power spectra (Figure ), diffusion coefficients, and mole fractions and lifetimes for species formed (Figure ), with the Hierarch model yielding