Pretrained UMA model reproduces chemisorbed S and O coverage under 15 eV O+ and O2+ bombardment on WS2 without fine-tuning; fine-tuning lowers energy MAE to 4.5e-3 eV/atom and force MAE to 0.076 eV/Å.
A Lightweight Universal Machine-Learning Interatomic Potential via Knowledge Distillation for Scalable Atomistic Simulations
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abstract
We introduce a lightweight universal machine-learning interatomic potential (uMLIP), SevenNet-Nano, based on the graph neural network architecture SevenNet and enabled by a knowledge-distillation framework. The model inherits the broad generalization capability of a large multi-task foundation model, SevenNet-Omni, trained on diverse materials datasets across chemical, configurational, and computational spaces. By learning chemical representations from high-quality inference data generated by the teacher model within a unified computational framework, SevenNet-Nano achieves high accuracy and strong transferability despite its compact architecture. The model also accurately captures a wide range of interatomic interactions, enabling reliable simulations under both equilibrium and extreme conditions, including plasma etching of SiO$_2$. Comprehensive benchmarks on static and dynamical properties--such as Li-ion diffusion and liquid densities--demonstrate its broad applicability with minimal fine-tuning. Importantly, SevenNet-Nano significantly reduces computational cost, achieving over an order-of-magnitude speedup and enabling large-scale atomistic simulations involving thousands of atoms.
fields
cond-mat.mtrl-sci 1years
2026 1verdicts
UNVERDICTED 1representative citing papers
citing papers explorer
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Fine-Tuning a Universal Machine-Learned Interatomic Potential for Oxygen Plasma Interactions with WS$_2$
Pretrained UMA model reproduces chemisorbed S and O coverage under 15 eV O+ and O2+ bombardment on WS2 without fine-tuning; fine-tuning lowers energy MAE to 4.5e-3 eV/atom and force MAE to 0.076 eV/Å.