通过笛卡尔局部环境多体耦合实现高效等变高阶晶体张量预测 / Efficient Equivariant High-Order Crystal Tensor Prediction via Cartesian Local-Environment Many-Body Coupling
1️⃣ 一句话总结
这篇论文提出了一种名为CEITNet的新方法,它通过构建笛卡尔局部环境张量并进行灵活的多体混合,能够更高效且准确地从原子结构预测晶体的高阶物理性质(如介电、压电和弹性张量)。
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.
通过笛卡尔局部环境多体耦合实现高效等变高阶晶体张量预测 / Efficient Equivariant High-Order Crystal Tensor Prediction via Cartesian Local-Environment Many-Body Coupling
这篇论文提出了一种名为CEITNet的新方法,它通过构建笛卡尔局部环境张量并进行灵活的多体混合,能够更高效且准确地从原子结构预测晶体的高阶物理性质(如介电、压电和弹性张量)。
源自 arXiv: 2602.04323