Fig. 4: NVT simulation results for initially crystalline structures at 300 K and 1.8 g/cm3. | npj Computational Materials

Fig. 4: NVT simulation results for initially crystalline structures at 300 K and 1.8 g/cm3.

From: Graph neural network coarse-grain force field for the molecular crystal RDX

Fig. 4

a gr,mol, (b) intramolecular distances between nitro-triazine pairs, (c) intramolecular angles between nitro-triazine-nitro triplets, and (d) overlaying configuration snapshots of the molecules for the atomistic and CG-GNNFF models. The three nearest neighbor peaks from gr,mol (a) are depicted in the snapshot from the [001] perspective.

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