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Efficient Equivariant High-Order Crystal Tensor Prediction via Cartesian Local-Environment Many-Body Coupling

Machine Learning 2026-02-05 v1 Artificial Intelligence

Abstract

End-to-end prediction of high-order crystal tensor properties from atomic structures remains challenging: while spherical-harmonic equivariant models are expressive, their Clebsch-Gordan tensor products incur substantial compute and memory costs for higher-order targets. We propose the Cartesian Environment Interaction Tensor Network (CEITNet), an approach that constructs a multi-channel Cartesian local environment tensor for each atom and performs flexible many-body mixing via a learnable channel-space interaction. By performing learning in channel space and using Cartesian tensor bases to assemble equivariant outputs, CEITNet enables efficient construction of high-order tensor. Across benchmark datasets for order-2 dielectric, order-3 piezoelectric, and order-4 elastic tensor prediction, CEITNet surpasses prior high-order prediction methods on key accuracy criteria while offering high computational efficiency.

Keywords

Cite

@article{arxiv.2602.04323,
  title  = {Efficient Equivariant High-Order Crystal Tensor Prediction via Cartesian Local-Environment Many-Body Coupling},
  author = {Dian Jin and Yancheng Yuan and Xiaoming Tao},
  journal= {arXiv preprint arXiv:2602.04323},
  year   = {2026}
}
R2 v1 2026-07-01T09:35:34.296Z