9 papers
Superconducting ternary compounds Li-X-B (X=Mo, W) within the mild pressure range: First-principles predictions
Bangshuai Zhu, Juefei Wu, Dexi Shao +6
Among the superconducting hydrides under high pressure, a number of studies concentrate on the ternary compounds to explore unique superconductors, which are capable of reducing th…
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…
Identifying sensitivity-dominant parameters via active subspaces in reduced-order modeling of fluid dynamics
Dewu Yang, Rui Wang, Pengyu Lai +3
Reduced-order models (ROMs) are widely employed to describe complex system dynamics when simulations with full-order models (FOMs) are computationally prohibitive. This study prese…
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…