ab initio molecular dynamics 1active learning 1electrochemistry 1machine learning potentials 1spectroscopy 1workflow automation 1
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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…
physics.chem-ph2024
Machine Learning Potential for Electrochemical Interfaces with Hybrid Representation of Dielectric Response
Jia-Xin Zhu, Jun Cheng
Understanding electrochemical interfaces at a microscopic level is essential for elucidating important electrochemical processes in electrocatalysis, batteries and corrosion. While…