Energy decomposition analysis(EDA)has become a powerful approach for elucidating chemi-cal bonding and non-covalent interactions,especially in com-plex and multiscale systems.Embedding strategies combin-ing high-level...Energy decomposition analysis(EDA)has become a powerful approach for elucidating chemi-cal bonding and non-covalent interactions,especially in com-plex and multiscale systems.Embedding strategies combin-ing high-level quantum chemi-cal methods with more approxi-mate treatments of the environ-ment provide a promising bal-ance between accuracy and effi-ciency,yet existing embedding schemes of EDA approaches im-plementations are often frag-mented and software-depen-dent.To address this challenge,we present PyMEDA,a unified,open-source interface framework for multiscale energy decomposition analysis.Through a modular design,PyMEDA standardizes interfaces to diverse quantum mechanical,molecular mechanics,and semi-empirical backends(initially XEDA,OpenMM,and xtb),enabling the unified implementation of workflows for both conventional and embedding-type EDA schemes,such as DM-EDA(QM/MM)and DM-EDA(EB).By providing extensibility,repro-ducibility,and automation,PyMEDA offers a flexible environment to advance multiscale in-teraction analysis and facilitates the future development of embedding-based EDA methods.展开更多
基金supported by the National Natural Science Foundation of China(Nos.22473092,2217307622373077)。
文摘Energy decomposition analysis(EDA)has become a powerful approach for elucidating chemi-cal bonding and non-covalent interactions,especially in com-plex and multiscale systems.Embedding strategies combin-ing high-level quantum chemi-cal methods with more approxi-mate treatments of the environ-ment provide a promising bal-ance between accuracy and effi-ciency,yet existing embedding schemes of EDA approaches im-plementations are often frag-mented and software-depen-dent.To address this challenge,we present PyMEDA,a unified,open-source interface framework for multiscale energy decomposition analysis.Through a modular design,PyMEDA standardizes interfaces to diverse quantum mechanical,molecular mechanics,and semi-empirical backends(initially XEDA,OpenMM,and xtb),enabling the unified implementation of workflows for both conventional and embedding-type EDA schemes,such as DM-EDA(QM/MM)and DM-EDA(EB).By providing extensibility,repro-ducibility,and automation,PyMEDA offers a flexible environment to advance multiscale in-teraction analysis and facilitates the future development of embedding-based EDA methods.
