Fig. 4: Comparison between experimental and computational Tg values.
From: Glass transition temperature prediction of disordered molecular solids
The experimental and simulated Tg of 24 compounds (removing outliers MTDATA and 2-TNATA). a Simulated Tg calculated using different MD data (OPLS-MK vs DDEC6; see Methods) and the same fitting protocol (fitting size of 200 K). b Simulated Tg calculated using the same MD data (DDEC6) and different fitting protocols (Patrone et al. vs this work).
