As outlined in Table , we find a shift in Zn-N atomic distances of 0.2 Å between ReaxFF and both the ab initio and experimental values. To contrast the differences of the partial RDF in the region between the first two peaks, we also present it in the form of a potential of mean force (PMF). From the resultant free energy profiles, we observe similar values for the free energy barriers (≃ 23 kJ/mol), although with different shapes. The wider well and narrower barrier for the ReaxFF glass suggest a tendency of ReaxFF to allow Zn-N bonds to break more easily.