Using CMD, this study simulated equilibrated glass-ceramics structures at 300 K and the crystal growth of β-Li 3 PS 4 in 75Li 2 S-25P 2 S 5 glass at 500 K. We investigated the interfaces formed by seven different crystalline planes-(100), (010), (001), (110), ( ), (011), and (111)-with respect to interfacial enthalpy, crystallization rates, and Li + diffusivity. A novel method was developed to classify PS 4 3units as either crystalline or glassy based on S trajectories, enabling the detection of PS 4 3rotational motion over a specified time window. Crystalline and glassy PS 4 3units were successfully identified using the q 3 parameters obtained from S trajectories over a 100 ps period.