Small-data-based Machine Learning Interatomic Potentials for Graphene Grain Boundaries Enabled by Structural Unit Model

Published: 27 February 2023| Version 1 | DOI: 10.17632/spbfc6ztzb.1
Contributor:
Ruiqiang Guo

Description

Data for manuscript, entitled: "Small-data-based Machine Learning Interatomic Potentials for Graphene Grain Boundaries Enabled by Structural Unit Model" (1) Vasp input files for calculating interatomic force constants (2) The trained GAP and training dataset

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Categories

Graphene, Machine Learning, Density Functional Theory, Thermal Conductivity, Grain Boundary, Phonons, Force Field, Boltzmann Equation

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