3 papers
physics.comp-ph2026
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…
physics.comp-ph2026
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…
physics.comp-ph2025
Scalable cell filter nudged elastic band (CFNEB) for large-scale transition-path calculations
Qiuhan Jia, Jiuyang Shi, Jian Sun
The nudged elastic band (NEB) method is one of the most widely used techniques for determining minimum-energy reaction pathways and activation barriers between known initial and fi…