In all (N, P, T) simulations, pressure and temperature were controlled using the Nosé-Hoover thermostat and the Nosé-Hoover barostat , with damping time scales of 50 and 500 fs, respectively. In the (N, V, T) simulations, only the Nosé-Hoover thermostat was employed. For simulations at pressures higher than 1 GPa, the use of a pressure ramping approach would increase the stability of the simulation, allowing to reach a higher pressure (from 3 to 10 GPa, depending on the system) almost quasistatically, compared to initializing the system directly at the target pressure (which would fail above the range of 3-4 GPa).