Geometric Algebra Meets Cartesian Tensors: Higher-Order Equivariance for Interatomic Potentials
$\mathrm{Cl}(3,0)$ interatomic potentials, despite their algebraic elegance, predict force magnitudes accurately but force directions poorly. Across ten rMD17 molecules, every $L \leq 1$ baseline in our twelve-model study attains aggregate force-cosine similarity below $0.25$. The cause is structural. The geometric product of two vectors in $\mathbb{R}^3$ realises only the $L=0$ and $L=1$ 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 ran...
| Authors | Can Polat, Erchin Serpedin, Mustafa Kurban et al. |
|---|---|
| Primary category | physics.chem-ph |
| Published | 28 June 2026 |
| Last updated at source | 28 June 2026 |
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