English

A Fast, Accurate, and Reactive Equivariant Foundation Potential

Materials Science 2025-11-12 v2 Chemical Physics

Abstract

Electrostatics govern charge transfer and reactivity in materials. Yet, most foundation potentials (FPs) either do not explicitly model such interactions or pay a prohibitive scaling penalty to do so. Here, we introduce charge-equilibrated TensorNet (QET), an equivariant, charge-aware architecture that attains linear scaling with system size via an analytically solvable charge-equilibration scheme. We demonstrate that a trained QET FP matches state-of-the-art FPs on standard materials property benchmarks but delivers qualitatively different predictions in systems dominated by charge transfer. The QET FP reproduces the correct structure and density of the NaCl-CaCl2 ionic liquid, which charge-agnostic FPs miss. We further show that a fine-tuned QET captures reactive processes at the Li/Li6PS5Cl solid-electrolyte interface and supports simulations under applied electrochemical potentials. These results remove a fundamental constraint in the atomistic simulation of accurate electrostatics at scale and establish a general, data-driven framework for charge-aware FPs with transformative applications in energy storage, catalysis, and beyond.

Keywords

Cite

@article{arxiv.2511.07249,
  title  = {A Fast, Accurate, and Reactive Equivariant Foundation Potential},
  author = {Tsz Wai Ko and Runze Liu and Adesh Rohan Mishra and Zihan Yu and Ji Qi and Shyue Ping Ong},
  journal= {arXiv preprint arXiv:2511.07249},
  year   = {2025}
}

Comments

39 pages (29 for Manuscript + 10 for SI), 13 figures (6 for Manuscript + 7 for SI)

R2 v1 2026-07-01T07:30:06.717Z