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ab initio molecular dynamics 1active learning 1electrochemistry 1machine learning potentials 1spectroscopy 1workflow automation 1

From the 1 of 1 linked paper with an AI index.

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1 paper

physics.chem-ph2026

Ai2-Kit: Streamlining AI-Accelerated Ab Initio Workflows for Complex Chemical Systems

Sheng Bi, Wei-Hong Xu, Yong-Bin Zhuang +47

The paper introduces ai2-kit, a software toolkit that streamlines AI‑accelerated ab initio workflows for complex chemical systems by providing command‑line and Python interfaces fo…