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

Published: 15 July 2022| Version 1 | DOI: 10.17632/64h6rnpwt2.1
Contributor:
Bohayra Mortazavi

Description

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”

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Institutions

Leibniz Universitat Hannover

Categories

Molecular Dynamics Study

Licence