Fine-tuned MACE potentials achieve DFT accuracy for reconstruction strain and moiré phonons in three twisted 2D materials, matching experiments via local strain and phonon unfolding analysis.
Accurate, transferable, and verifiable machine-learned interatomic potentials for layered materials.arXiv preprint arXiv:2503.15432, 2025
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Fine-Tuned Machine-Learned Interatomic Potentials for Structural and Vibrational Properties of Twisted 2D Materials
Fine-tuned MACE potentials achieve DFT accuracy for reconstruction strain and moiré phonons in three twisted 2D materials, matching experiments via local strain and phonon unfolding analysis.