A hybrid NEP+ILP force field reproduces lattice constants, phonon spectra, and thermal conductivities of six transition metal dichalcogenides at far lower cost than density functional theory.
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Accurate Modeling of Interfacial Thermal Transport in van der Waals Heterostructures via Hybrid Machine Learning and Registry-Dependent Potentials
A hybrid NEP+ILP force field reproduces lattice constants, phonon spectra, and thermal conductivities of six transition metal dichalcogenides at far lower cost than density functional theory.