Through the Looking-Glass: Efficient Parity-Complete Learning via Local Frames
Abstract
Making the full range of symmetry-allowed tensor representations computationally accessible is a central challenge in equivariant atomistic learning. Clebsch-Gordan and Cartesian tensor products (CGTPs/CTPs) provide expressive constructions but become increasingly expensive as angular degree and the number of coupling paths grow, whereas existing approaches lack a unified treatment of natural- and unnatural-parity representations. Here, We introduce a general local framework that combines complete spatial-parity representations with efficient angular computation. We begin by developing a generalized Wigner- convolution that exactly recouples interactions involving additional node representations, replacing the first edge-level tensor-product intermediate with reusable node-level features. To address the angular coupling costs that remain in global tensor products, we then formulate computation in edge-aligned frames. By explicitly accounting for both rotations and reflections, we derive representation maps and a closed set of linear, tensor-product, and gating operations that guarantee global equivariance across both spatial parities. Incorporating time-reversal labels extends this framework to -equivariant learning. The resulting local convolutions retain angular scaling, compared with for dense CGTP. We demonstrate the framework through magnetic TACE (mTACE), with distinct interaction branches respecting coupled spatial–spin rotations with spin-orbit coupling (SOC) and independent rotations without it. For the collinear CrN and noncollinear Fe benchmarks, mTACE achieves substantially lower atomic- and magnetic-force errors than the reference models. We further provide EquivariantX, a library of local representation maps and equivariant operators that makes parity-complete local computation available as reusable building blocks for equivariant architectures.
est. 32% chance this paper gets accepted at ICLR 2027.
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