Geometric Algebra Meets Cartesian Tensors: Higher-Order Equivariance for Interatomic Potentials
Abstract
interatomic potentials, despite their algebraic elegance, predict force magnitudes accurately but force directions poorly. Across ten rMD17 molecules, every baseline in our twelve-model study attains aggregate force-cosine similarity below . The cause is structural. The geometric product of two vectors in realises only the and components of its irreducible representation content, leaving the symmetric-traceless rank-2 component absent from the per-edge bilinear that drives each message-passing layer. We address this with CliffordSTF, which couples the Clifford multivector to closed-form symmetric-traceless tensor tracks at ranks two and three through bilinear cross-track contractions, using a single learned bilinear and no Clebsch--Gordan tables, Wigner- matrices, or e3nn calls. On rMD17, CliffordSTF raises aggregate force-cosine similarity from (base Clifford) to , an order-of-magnitude relative directional gain, alongside improved magnitude accuracy (force MAE lower; energy MAE lower). It outperforms all CG-free or body-ordered baselines in our study (all ). On catalysis benchmarks, CliffordSTF achieves the best out-of-distribution S2EF energy MAE on OC22 in our experiments, and the best in-distribution energy MAE among methods on OC22 IS2RE. An eleven-variant ablation shows the two tracks are complementary: neither alone matches the combined model.
Keywords
Cite
@article{arxiv.2606.29584,
title = {Geometric Algebra Meets Cartesian Tensors: Higher-Order Equivariance for Interatomic Potentials},
author = {Can Polat and Erchin Serpedin and Mustafa Kurban and Hasan Kurban},
journal= {arXiv preprint arXiv:2606.29584},
year = {2026}
}