Scalar-pathway fidelity improves physical accuracy in short-range equivariant interatomic potentials

2026-06-14

AI Summary

This work addresses the limited accuracy of short-range equivariant interatomic potential models in representing energy landscapes, which stems from insufficient aggregation capacity and spectral resolution in scalar (ℓ=0) channels. While preserving the equivariant tensor backbone, the authors introduce two lightweight, symmetry-preserving modules—Physics-Aware Neighborhood (PAN) pooling and Physics-Guided Spectral (PGS) mixer—that operate exclusively on scalar channels. These modules incorporate coordinate-sensitive modulation and enhanced radial spectral bases, establishing scalar-path fidelity as a critical design dimension for the first time. Integrated into architectures such as MACE, Allegro, and NequIP, the approach reduces prediction errors for forces, energies, and stresses by 22–27%, 19–22%, and 27–28%, respectively, across Ag, Si, LiF, and MD17/rMD17 datasets, with only ~5% additional inference overhead.

Abstract

Accurate interatomic potentials enable molecular dynamics of materials, molecules, and interfaces beyond density-functional-theory length and time scales. Equivariant neural network potentials have improved the representation of local geometry. However, their deployable energy surfaces ultimately manifest through invariant scalar channels, whose aggregation and spectral resolution remain comparatively underexamined. Here we use Physics-Aware Neighborhood (PAN) pooling and Physics-Guided Spectral (PGS) mixers as controlled scalar-pathway probes: lightweight, symmetry-preserving modifications that act only on \(\ell=0\) channels while leaving the equivariant tensor backbone unchanged. Using MACE as a high-body-order mechanistic scaffold, PAN adds coordination-sensitive amplitude modulation, whereas PGS augments edge and readout scalar features with radial and tapered spectral bases. Across metallic Ag, covalent Si, a short-range ionic LiF/Li--F subset, and MD17/rMD17 molecules, this scalar-pathway correction reduces MACE force errors by 22--27\% and energy errors by 19--22\%; on systems with stress labels, stress errors decrease by 27--28\%, at approximately 5\% additional inference-FLOPs cost. Directionally consistent gains in Allegro and NequIP further indicate that the correction is portable across distinct short-range equivariant backbones, although effect sizes remain architecture-dependent. These results identify scalar-pathway fidelity as a practical design dimension for short-range equivariant interatomic potentials.

Problem

• scalar-pathway fidelity
• equivariant interatomic potentials
• short-range
• physical accuracy
• invariant scalar channels

Innovation

• scalar-pathway fidelity
• equivariant interatomic potentials
• Physics-Aware Neighborhood pooling
• Physics-Guided Spectral mixers
• short-range interactions