Towards Harmonization of SO(3)-Equivariance and Expressiveness: a Hybrid Deep Learning Framework for Electronic-Structure Hamiltonian Prediction

Shi Yin, Xinyang Pan, Xudong Zhu +4

Deep learning for predicting the electronic-structure Hamiltonian of quantum systems necessitates satisfying the covariance laws, among which achieving SO(3)-equivariance without s…