Machine-Learning Interatomic Potentials for Long-Range Systems

• URL: http://arxiv.org/abs/2502.04668v1
• Date: Fri, 07 Feb 2025 05:23:04 GMT
• Title: Machine-Learning Interatomic Potentials for Long-Range Systems
• Authors: Yajie Ji, Jiuyang Liang, Zhenli Xu,
• Abstract summary: We propose a lightweight framework for integrating long-range interactions into machine learning force field. By learning sum-of-Gaussian multipliers across different convolution layers, the SOG-Net adaptively captures diverse long-range decay behaviors.
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• Abstract: Machine-learning interatomic potentials have emerged as a revolutionary class of force-field models in molecular simulations, delivering quantum-mechanical accuracy at a fraction of the computational cost and enabling the simulation of large-scale systems over extended timescales. However, they often focus on modeling local environments, neglecting crucial long-range interactions. We propose a Sum-of-Gaussians Neural Network (SOG-Net), a lightweight and versatile framework for integrating long-range interactions into machine learning force field. The SOG-Net employs a latent-variable learning network that seamlessly bridges short-range and long-range components, coupled with an efficient Fourier convolution layer that incorporates long-range effects. By learning sum-of-Gaussian multipliers across different convolution layers, the SOG-Net adaptively captures diverse long-range decay behaviors while maintaining close-to-linear computational complexity during training and simulation via non-uniform fast Fourier transforms. The method is demonstrated effective for a broad range of long-range systems.

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