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We develop parameters for the interlayer Kolmogorov-Crespi (KC) potential tostudy structural features of four transition metal dichalcogenides (TMDs):MoS$_2$, WS$_2$, MoSe$_2$ and WSe$_2$. We also propose a mixing rule to extendthe parameters to their heterostructures. Moir\'e superlattices of twistedbilayer TMDs have been recently shown to host shear solitons, topological pointdefects and ultraflatbands close to the valence band edge. Performingstructural relaxations at the DFT level is a major bottleneck in the study ofthese systems. We show that the parametrized KC potential can be used to obtainatomic relaxations in good agreement with DFT relaxations. Furthermore, themoir\'e superlattices relaxed using DFT and the proposed forcefield yield verysimilar electronic band structures.

Kolmogorov-Crespi Potential For Multilayer Transition Metal Dichalcogenides: Capturing Structural Transformations In Moir\'e Superlattices