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February 14, 2026The Journal of Chemical Physics4 citations

Long-range electrostatics for machine learning interatomic potentials is easier than we thought

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DKD. S. KimBCBingqing Cheng

Key Points

  • The aim is to explore how long-range electrostatics can be easily integrated into machine learning interatomic potentials.
  • Analyzed the limitations of existing MLIPs regarding long-range electrostatics.
  • Described the Latent Ewald Summation framework for capturing long-range interactions.
  • Outlined two design principles: using a Coulomb functional form and avoiding ambiguous partial charges.
  • Demonstrated that standard energy and force training data suffice for effective electrostatic modeling.
  • Showed that various short-range MLIPs can incorporate long-range electrostatics with flexibility.
  • Discussed potential applications to interfaces, charge-transfer reactions, and biomolecules.

Abstract

The lack of long-range electrostatics is a key limitation of modern machine learning interatomic potentials (MLIPs), hindering reliable applications to interfaces, charge-transfer reactions, polar and ionic materials, and biomolecules. In this Perspective, we distill two design principles behind the Latent Ewald Summation framework, which can capture long-range interactions, charges, and electrical response just by learning from standard energy and force training data: (i) use a Coulomb functional form with environment-dependent charges to capture electrostatic interactions, and (ii) avoid explicit training on ambiguous density functional theory partial charges. When both principles are satisfied, substantial flexibility remains: essentially any short-range MLIP can be augmented; charge equilibration schemes can be added when desired; dipoles and Born effective charges can be inferred or fine-tuned; and charge/spin-state embeddings or tensorial targets can be further incorporated. We also discuss current limitations and open challenges. Together, these minimal, physics-guided design rules suggest that incorporating long-range electrostatics into MLIPs is simpler and perhaps more broadly applicable than is commonly assumed.

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Cite This Study

Kim et al. (2026) studied this question.

synapsesocial.com/papers/699010df2ccff479cfe572fahttps://doi.org/10.1063/5.0316886
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