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).本数据配套于题为《基于机器学习原子间势（Machine-learning Interatomic Potentials）的石墨烯/硼烯异质结构力学性能第一性原理多尺度建模》的论文，相关实用细节可查阅"Important Notes.pdf"。 "LAMMPS-Inputs.zip"文件夹包含4个LAMMPS输入脚本示例，用于借助该原子间势在300 K条件下研究异质结构的力学性能。 "AIMD-Inputs.zip"文件夹包含从头算分子动力学（AIMD）模拟所需的VASP输入参数。 "POSCARs-for-AIMD.zip"文件夹包含所有用于AIMD计算的待研究结构。 "Heterostructure-Models.zip"文件夹包含4个已构建的石墨烯/硼烯异质结构模型。 "Training-Data-Full.zip"文件夹包含全部获取的AIMD模拟轨迹。 "Clean-MTP.zip"文件夹包含未经训练的机器学习原子间势。 "FEM-ABAQUS-Models.zip"文件夹包含2个域尺寸为63 μm的异质结构的ABAQUS输入文件示例，适配ABAQUS 6.20版本。