Fig. 5: Temperature dependent structures for initially crystalline state.
From: Graph neural network coarse-grain force field for the molecular crystal RDX
gr,mol and simulation configuration snapshots at ambient density and varying temperatures (a) 500 K, (b) 650 K, and (c) 800 K for 200 ps simulation times. In the snapshots below the plots in the perspective of the [010] and [001] orientations, red circles indicate the CG particles, while blue circles represent the atomistic model center-of-mass.
