A Lightweight Universal Machine-Learning Interatomic Potential via Knowledge Distillation for Scalable Atomistic Simulations

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Authors: Sangmin Oh, J.H. You, Jaesun Kim, Jiho Lee, Hyungmin An, Seungwu Han, Youngho Kang
Cited by: 1

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 of Study & Subjects

Machine Learning in Materials Science Advanced Chemical Physics Studies Electrocatalysts for Energy Conversion

Publication details

Journal / source
arXiv (Cornell University)
Publication date
13 April 2026
Document type
Preprint