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”

本论文稿件配套数据集如下：
各结构的编号以"Structures.jpg"中的标注为准。
采用VASP POSCAR格式存储的能量极小化结构已打包至"POSCARs.zip"中。
所有结构的完整从头算分子动力学（AIMD）数据集已打包至"AIMD-datasets.zip"中。
各结构对应的LAMMPS输入数据已打包至"LAMMPS-data-input.zip"中。
用于力学与热物性评估的被动拟合多体势（MTP）已打包至"MTPs.zip"中。