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    Machine learning interatomic potentials accelerate defect exploration in amorphous silica

    Xinpeng Li1,2,*, Xinjing Guo1,3,*, Menglin Huang1,3,†, Xin-Gao Gong1,2, and Shiyou Chen1,3,‡

    • 1Key Laboratory of Computational Physical Sciences (MOE), Fudan University, Shanghai 200433, China
    • 2Department of Physics, Fudan University, Shanghai 200433, China
    • 3College of Integrated Circuits and Micro-Nano Electronics, Fudan University, Shanghai 200433, China

    • *These authors contributed equally to this work.
    • †Contact author: menglinhuang@fudan.edu.cn
    • ‡Contact author: chensy@fudan.edu.cn

    Phys. Rev. Materials 10, 015003 – Published 14 January, 2026

    DOI: https://doi.org/10.1103/597x-tzfd

    Abstract

    Defects in amorphous materials are the main sources of reliability degradation in modern semiconductor devices. Although density functional theory (DFT) can accurately characterize these defects, its computational cost is extremely high. This work presents a data-efficient approach based on machine learning interatomic potential (MLIP) that significantly reduces computational cost while maintaining high accuracy. We use oxygen vacancy (VO) defects on 144 oxygen (O) sites in a 216-atom amorphous SiO2 (a-SiO2) supercell as a case study. Twenty different VO configurations are generated on five O sites and used for training MLIP. The resulting MLIP enables fast structural relaxation of all 576 (144×4) VO configurations, achieving a mean absolute error of 0.898 meV/atom, with 540 configurations (93.8%) showing energy errors below 0.3 eV relative to DFT benchmarks. To further improve the accuracy, a dual-model cross-validation strategy is introduced to identify the configurations that MLIP cannot describe accurately. By performing DFT calculations for these flagged configurations, the overall accuracy is improved to 96.5%. This approach reduces the number of heavy supercell DFT calculations from 576 to about 44, effectively balancing accuracy and efficiency and making it ideal for large-scale statistical studies of defects in amorphous materials.

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    This article appears in the following collection:

    Machine Learning for Materials Discovery and Understanding

    The Editors of Physical Review Materials are pleased to present the Collection on Machine Learning for Materials Discovery and Understanding, highlighting cutting-edge advances in machine learning method development and applications for materials discovery and fundamental understanding of the structure-property-function relationship. The Collection is being guest-edited by Deyu Lu of Brookhaven National Laboratory (USA) and Jinlan Wang of Southeast University (China). Every article published in this collection underwent a rigorous peer review process, adhering to the same high standards applied to all papers. The Physical Review Materials editorial team managed the peer review and made all editorial decisions.

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