Mechanical and thermal properties of graphyne nanosheets explored by machine-learning interatomic potentials

Data for our manuscript
The structures’ number are according to “Structures.jpg”
Energy minimized structures in VASP POSCAR are included in “POSCARs.zip”
Complete AIMD datasets for every structure are included in “AIMD-datasets.zip”
LAMMPS input data for every structure are included in “LAMMPS-data-input.zip”
Passively fitted MTPs for the evaluation of mechanical and thermal properties are included in “MTPs.zip”

本文献之数据集包含如下内容：结构数量依据“Structures.jpg”确定。能量最小化结构以VASP POSCAR格式收录于“POSCARs.zip”文件中。针对每个结构的完整AIMD数据集收录于“AIMD-datasets.zip”中。每个结构的LAMMPS输入数据收录于“LAMMPS-data-input.zip”中。用于评估机械和热力学性质的被动拟合MTPs收录于“MTPs.zip”中。