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physics.chem-ph2026
Prolate spheroidal wave functions enable fast and exponent-aware long-range machine learning interatomic potentials
Jiuyang Liang, Libin Lu, Yajie Ji +1
Long-range interactions such as electrostatics and dispersion remain a central bottleneck for machine learning interatomic potentials (MLIPs), especially in ionic, polar and interf…
physics.chem-ph2025★ 21 cited
Machine-Learning Interatomic Potentials for Long-Range Systems
Yajie Ji, Jiuyang Liang, Zhenli Xu
Machine-learning interatomic potentials have emerged as a revolutionary class of force-field models in molecular simulations, delivering quantum-mechanical accuracy at a fraction o…