Transferable dispersion-aware machine learning interatomic potentials for multilayer transition metal dichalcogenide heterostructures
Transferable dispersion-aware machine learning interatomic potentials for multilayer transition metal dichalcogenide heterostructures
Yusuf Shaidu,Mit H. Naik,Steven G. Louie,J. Neaton
2025 · DOI: 10.1038/s41524-025-01761-9
npj Computational Materials · 6 Citations
TLDR
This work develops a transferable neural network potential (NNP) that achieves DFT-level accuracy and high computational efficiency, enabling large-scale simulations of TMD-based moiré superlattices both with and without substrates.