First-Principles Multiscale Modeling of Mechanical Properties in Graphene/Borophene Heterostructures Empowered by Machine-Learning Interatomic Potentials
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资源简介：
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).
创建时间：
2021-05-11
