First-Principles Multiscale Modeling of Mechanical Properties in Graphene/Borophene Heterostructures Empowered by Machine-Learning Interatomic Potentials

Data for manuscript entitled: First-Principles Multiscale Modeling of Mechanical Properties in Graphene/Borophene Heterostructures Empowered by Machine-Learning Interatomic Potentials “Important Notes.pdf” contains useful details. “LAMMPS-Inputs.zip” folder includes: four examples of LAMMPS input scripts to study the mechanical properties at 300 K with the MTPs interatomic potentials. “AIMD-Inputs.zip” folder includes: VASP input parameters for the AIMD simulations. “POSCARs-for-AIMD.zip” folder includes: all considered structures for AIMD calculations. “Heterostructure-Models.zip” folder includes: constructed four graphene/borophene heterostructure models. “Training-Data-Full.zip” folder includes: full obtained AIMD trajectories. “Clean-MTP.zip” folder includes: untrained MTPs. “FEM-ABAQUS-Models.zip” folder includes and examples of ABAQUS input files for two heterostructures with the domain size of 63 μm (ABAQUS version 6.20)