arXiv:2503.14118cond-mat.mtrl-scics.LG2025-03被引 55

轻量级通用势函数PET-MAD,兼顾精度与效率,适配多种材料模拟。

PET-MAD, a lightweight universal interatomic potential for advanced materials modeling

  • 基于混合无机/有机材料数据集,通过系统增强原子多样性训练
  • 在六类材料上表现媲美顶尖模型,且支持分子、表面等复杂体系
  • 结构轻量、计算快,可快速微调至量子力学精度,适合实际应用

机器学习势函数(MLIP)显著扩展了原子尺度模拟的边界,在远低于第一性原理计算成本的前提下实现了高精度。现有通用模型虽覆盖周期表广泛元素,但常偏向低能构型。我们提出PET-MAD,一种基于包含稳定无机与有机固体的混合数据集训练的通用型MLIP,通过系统性增强原子多样性提升泛化能力。采用中等但一致的电子结构理论水平评估其性能,在六类材料的标准基准和先进模拟中表现优异。尽管训练集小且模型轻量,PET-MAD在无机物方面媲美最先进模型,同时对分子、有机材料及表面也保持可靠。其稳定高效,可直接用于热与量子涨落、功能性质及相变等近定量研究,并可通过极少针对性计算实现全量子力学精度。

原文摘要 · Abstract (English)

Machine-learning interatomic potentials (MLIPs) have greatly extended the reach of atomic-scale simulations, offering the accuracy of first-principles calculations at a fraction of the cost. Leveraging large quantum mechanical databases and expressive architectures, recent ''universal'' models deliver qualitative accuracy across the periodic table but are often biased toward low-energy configurations. We introduce PET-MAD, a generally applicable MLIP trained on a dataset combining stable inorganic and organic solids, systematically modified to enhance atomic diversity. Using a moderate but highly-consistent level of electronic-structure theory, we assess PET-MAD's accuracy on established benchmarks and advanced simulations of six materials. Despite the small training set and lightweight architecture, PET-MAD is competitive with state-of-the-art MLIPs for inorganic solids, while also being reliable for molecules, organic materials, and surfaces. It is stable and fast, enabling the near-quantitative study of thermal and quantum mechanical fluctuations, functional properties, and phase transitions out of the box. It can be efficiently fine-tuned to deliver full quantum mechanical accuracy with a minimal number of targeted calculations.

机器学习势材料模拟轻量模型通用力场

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