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GPUMDkit:A User‐Friendly Toolkit for GPUMD and NEP 认领 引用
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作者 Zihan Yan Denan Li +20 位作者 Xin Wu Zhoulin Liu Chen Hua Boyi Situ Hao Yang Shengjie Tang Benrui Tang Ziyang Wang Shangzhao Yi Huan Wang Dian Huang Ke Li Qilin Guo Zherui Chen Ke Xu Yanzhou Wang Ziliang Wang Gang Tang Shi Liu Zheyong Fan Yizhou Zhu 《Materials Genome Engineering Advances》 CAS CSCD 2026年第2期121-133,共13页
Machine‐learned interatomic potentials have revolutionized molecular dynamics simulations by providing quantum-mechanical accuracy at empirical-potential speeds.The graphics processing unit molecular dynamics(GPUMD)p... Machine‐learned interatomic potentials have revolutionized molecular dynamics simulations by providing quantum-mechanical accuracy at empirical-potential speeds.The graphics processing unit molecular dynamics(GPUMD)package,featuring the highly efficient neuroevolution potential(NEP)framework,has emerged as a powerful tool in this domain.However,the complexity of force field development,active learning,and trajectory post‐processing often requires extensive manual scripting,imposing a steep learning curve on new users.To address this,we present GPUMDkit,a comprehensive and user‐friendly toolkit that streamlines the entire simulation workflow for GPUMD and NEP.GPUMDkit integrates a suite of essential functionalities,including format conversion,structure sampling,property calculation,and data visualization,accessible through both interactive and command‐line interfaces.Its modular,extensible architecture ensures accessibility for users of all experience levels while allowing seamless integration of new features.By automating complex tasks and enhancing productivity,GPUMDkit substantially lowers the barrier to using GPUMD and NEP programs.This article describes the program architecture and demonstrates its capabilities through practical applications. 展开更多
关键词 active learning force field developmentactive learningand gpumd machine learned interatomic potentials NEP force field development graphics processing unit molecular dynamics gpumd packagefeaturing molecular dynamics
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