463 citations · 787 across the 17 of their papers we have counts for
7 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…
NEPMaker: Active learning of neuroevolution machine learning potential for large cells
Junjie Wang, Shuning Pan, Haoting Zhang +4
Machine learning potentials (MLPs) achieve near first-principles accuracy but often fail for atomic environments outside the training distribution. Active learning can mitigate thi…
GPU-MetaD: Full-Life-Cycle GPU Accelerated Metadynamics with Machine Learning Potentials
Haoting Zhang, Qiuhan Jia, Zhennan Zhang +6
Large-scale molecular dynamics simulations with high accuracy have been increasingly popular for their capability to bridge the gap between atomistic modeling and mesoscale phenome…
E(n)-Equivariant Cartesian Tensor Passing Potential
Junjie Wang, Yong Wang, Haoting Zhang +6
Machine learning potential (MLP) has been a popular topic in recent years for its potential to replace expensive first-principles calculations in some large systems. Meanwhile, mes…
GPUMD: A package for constructing accurate machine-learned potentials and performing highly efficient atomistic simulations
Zheyong Fan, Yanzhou Wang, Penghua Ying +17
We present our latest advancements of machine-learned potentials (MLPs) based on the neuroevolution potential (NEP) framework introduced in [Fan et al., Phys. Rev. B 104, 104309 (2…