Figure 2
From: Ab initio determination of crystal stability of di-p-tolyl disulfide
The Gibbs free energy differences per unit cell between the predicted crystal structures and experimental phase α as a function of the unit cell RMSD (with respect to phase α) under 298 K and standard atmospheric pressure, where the purple and green circles signify the 20 MOLPAK and 18 USPEX predicted structures, respectively. The green square and red diamond represent Gibbs free energies of the phases α and β, respectively, which were obtained from experiment.
