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

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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Publication Details

Journal
The Journal of Chemical Physics
Published
2026-02-12
DOI
https://doi.org/10.1063/5.0316886
Primary Topic
Machine Learning in Materials Science
Type
article
Field-Weighted Citation Impact
0.00

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article

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

Bingqing Cheng, D. S. Kim
The Journal of Chemical Physics
Machine Learning in Materials Science
article

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

Bingqing Cheng, D. S. Kim
article en

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.

The Journal of Chemical PhysicsVol. 164(6)
Berkeley College (US), Lawrence Berkeley National Laboratory (US), Institute of Science and Technology Austria (AT), University of California, Berkeley (US)
National Institutes of Health, National Institute of General Medical Sciences
Affordable and clean energy
Openalex Percentile: Top 59%
Machine Learning in Materials Science
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Long-range electrostatics for machine learning interatomic potentials is easier than we thought — Bingqing Cheng, D. S. Kim · The Journal of Chemical Physics (2026) | TGRS Research Map | TGRS