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.
Authors
- Bingqing Cheng (ORCID: https://orcid.org/0000-0002-3584-9632)
- D. S. Kim
Institutions
- Berkeley College (US)
- Lawrence Berkeley National Laboratory (US)
- Institute of Science and Technology Austria (AT)
- University of California, Berkeley (US)
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
Funders
- National Institutes of Health
- National Institute of General Medical Sciences