Transferable dispersion-aware machine learning interatomic potentials for multilayer transition metal dichalcogenide heterostructures

Abstract Stacking atomically thin transition metal dichalcogenides (TMDs) into heterostructures enables exploration of exotic quantum phases, particularly through twist-angle-controlled moiré superlattices. These structures exhibit novel electronic and optical behaviors driven by atomic-scale struct...

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Bibliographic Details
Main Authors: Yusuf Shaidu, Mit H. Naik, Steven G. Louie, Jeffrey B. Neaton
Format: Article
Language:English
Published: Nature Portfolio 2025-08-01
Series:npj Computational Materials
Online Access:https://doi.org/10.1038/s41524-025-01761-9
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