To gain a better understanding of its dynamic nature, three molecular weaves were simulated using all-atom molecular dynamic (MD) first in equilibrium molecular dynamic (EMD) and latter impact using a guest iron slab. Three molecular weaves were built in a cell with dimensions of 38 × 38 × 38 nm 3 using the Fortran code and parameterized within the OPLS forcefield, while the particle mesh Ewald (PME) method was employed to calculate long-range electrostatic interactions. Both cutoff distances for the calculations were set at 10Å, which is shorter than half the length of the simulation cell. A time step of 2.0 fs was used, which could ensure good energy conservation. The system was simulated for 50 ns to equilibrate the weaving grids. The simulation utilized periodic boundary conditions, and a series system temperature of 300 K, 320 K, 340 K, 360 K, 380 K and 400 K was maintained for all weaving structures. To achieve this, V-rescale temperature coupling was employed to set the system in an NVT ensemble. After obtaining an equilibrium system, a nonequilibrium dynamic (NEMD) is performed for 20 ns to test the impact resistance of different weaving structures. A lump of iron impact on the weaving grids with a series fixed pressure 0.3, 0.6 and 0.9 GPa and the deformation can be observed. The trajectories were saved every 10 steps for further analysis. All simulations were performed by the GROMACS package. First-principles Calculations.