Fig. 10: The frequencies of rectangular graphene membranes calculated by the all-atom potential NEP-C-PBE + D3, CGNEP and NEP-CG.
From: Coarse-grained machine learning potential for mesoscale multilayered graphene
a The first 3 order frequencies comparisons for single layer, bilayer, and 3 layers graphene membranes. The black square points, red circular points and blue triangular points joined by solid lines denote results obtained via NEP-C-PBE + D3, CGNEP, and NEP-CG calculations. b The first 3 order frequencies comparisons for 4, 6, and 12 layers graphene membranes. c Rectangular CG graphene membrane model and the first 3 order vibration mode shapes of the rectangular model. The blue region in the membrane model denotes the fixed beads to simulate the clamped boundary condition, the red region in the membrane model denotes the free beads. d The first-order frequency error of CGNEP (black) and NEP-CG (wine red) compared with all-atom calculation.
