Facet: highly efficient E(3)-equivariant networks for interatomic potentials

• URL: http://arxiv.org/abs/2509.08418v1
• Date: Wed, 10 Sep 2025 09:06:24 GMT
• Title: Facet: highly efficient E(3)-equivariant networks for interatomic potentials
• Authors: Nicholas Miklaucic, Lai Wei, Rongzhi Dong, Nihang Fu, Sadman Sadeed Omee, Qingyang Li, Sourin Dey, Victor Fung, Jianjun Hu,
• Abstract summary: Computational materials discovery is limited by the high cost of first-principles calculations.<n>Machine learning potentials that predict energies from crystal structures are promising, but existing methods face computational bottlenecks.<n>We present Facet, a GNN architecture for efficient ML potentials.
• Score: 6.741915610607818
• License: http://creativecommons.org/licenses/by-nc-sa/4.0/
• Abstract: Computational materials discovery is limited by the high cost of first-principles calculations. Machine learning (ML) potentials that predict energies from crystal structures are promising, but existing methods face computational bottlenecks. Steerable graph neural networks (GNNs) encode geometry with spherical harmonics, respecting atomic symmetries -- permutation, rotation, and translation -- for physically realistic predictions. Yet maintaining equivariance is difficult: activation functions must be modified, and each layer must handle multiple data types for different harmonic orders. We present Facet, a GNN architecture for efficient ML potentials, developed through systematic analysis of steerable GNNs. Our innovations include replacing expensive multi-layer perceptrons (MLPs) for interatomic distances with splines, which match performance while cutting computational and memory demands. We also introduce a general-purpose equivariant layer that mixes node information via spherical grid projection followed by standard MLPs -- faster than tensor products and more expressive than linear or gate layers. On the MPTrj dataset, Facet matches leading models with far fewer parameters and under 10% of their training compute. On a crystal relaxation task, it runs twice as fast as MACE models. We further show SevenNet-0's parameters can be reduced by over 25% with no accuracy loss. These techniques enable more than 10x faster training of large-scale foundation models for ML potentials, potentially reshaping computational materials discovery.

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