The system then needs to be brought to 300 K, staying in the (N, V, T ) ensemble to decouple temperature and pressure equilibration. We tried various heating rates from 2.5 K/ps to 116 K/ps, the value chosen in Yang et al. We found that rates above 10 K/ps lead to the breaking of Zn-N bonds, with a coordination number dropping from the expected value of 4. This undesirable and unphysical decoordination has consequences on the final structural properties of the obtained crystals, illustrated with the potentials of mean force (PMF) shown in Figure . Due to the reactive nature of this force field, it is advised to carefully check that no bond breaking happens in the crystalline state. We therefore chose a safe value of 5 K/ps for the heating rate of the preparation.