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Machine learning interatomic potential can infer electrical response
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abstract
Modeling the response of material and chemical systems to electric fields remains a longstanding challenge. Machine learning interatomic potentials (MLIPs) offer an efficient and scalable alternative to quantum mechanical methods but do not by themselves incorporate electrical response. Here, we show that polarization and Born effective charge (BEC) tensors can be directly extracted from long-range MLIPs within the Latent Ewald Summation (LES) framework, solely by learning from energy and force data. Using this approach, we predict the infrared spectra of bulk water under zero or finite external electric fields, ionic conductivities of high-pressure superionic ice, and the phase transition and hysteresis in ferroelectric PbTiO$_3$ perovskite. This work thus extends the capability of MLIPs to predict electrical response--without training on charges or polarization or BECs--and enables accurate modeling of electric-field-driven processes in diverse systems at scale.
Forward citations
Cited by 2 Pith papers
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Modeling phase transformations in Mn-rich disordered rocksalt cathodes with machine learning interatomic potentials
Charge-informed machine learning molecular dynamics reveals that Mn3+ migration initiates the disordered-to-spinel-like phase transformation in Li_xMn0.8Ti0.1O1.9F0.1, with tetrahedral Mn2+ emerging only after spinel-...
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A universal augmentation framework for long-range electrostatics in machine learning interatomic potentials
LES augments short-range MLIPs with long-range electrostatics learned from energies and forces alone, improving accuracy and enabling Born effective charge and dipole prediction.
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