The probability of making each perturbation type and cut-off magnitude of each type of perturbation are two important parameters to be determined. The probability of applying each type of perturbation was determined according to the degrees of freedom (DOF) leading to an energy change by P move = (DOF move /DOF total ). DOF move is the number of DOF related to the specific move, e.g. DOF move = 3 for translation of one molecule. DOF total is the total number of degrees of freedom. The step size of each perturbation was sampled from a uniform distribution within the range defined by the cutoff, except for unit cell angles. To prevent angles from moving outside the target range 45 to 135 • , instead of generating a random number in the range (-1, 1), the range of the random number is shifted based on the current angle (θ) by