35 citations · 35 across the 6 of their papers we have counts for
4 papers · 1 filter
Cartesian tensor equivariant machine-learning force field for spin-dependent atomistic simulations
Junjie Wang, Yijie Zhu, Zhongwei Zhang +5
Magnetic materials exhibit an intricate coupling between atomic structure and spin degrees of freedom, posing a fundamental challenge for atomistic simulations across experimentall…
High-order tensor neural network for iteration-free structure relaxation
Shaobo Yu, Haoting Zhang, Yu Han +5
Structure relaxation is important for the discovery of new materials, yet conventional ab initio optimization remains a major bottleneck in high-throughput screening workflows. Mac…
Differentiable Particle-Mesh Ewald with Cartesian Tensor Message Passing for Learning Long-Range Electrostatics and Dipole Response
Zhiyue Guo, Junjie Wang, Haoting Zhang +4
Machine learning interatomic potentials (MLIPs) can approach quantum accuracy for short-range chemistry, but most architectures remain local and fail to capture the long-range elec…
GPUTB-2:An efficient E(3) network method for learning high-precision orthogonal Hamiltonian
Yunlong Wang, Zhixin Liang, Chi Ding +5
Although equivariant neural networks have become a cornerstone for learning electronic Hamiltonians, the intrinsic non-orthogonality of linear combinations of atomic orbitals (LCAO…