most citedGPU-MetaD: Full-Life-Cycle GPU Accelerated Metadynamics with Machine Learning Potentials

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physics.comp-ph2026★ 1 cited

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…