Author

Fan-Kai Xie

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Preprint Sep 2026

Accelerating dynamic simulations of photoexcited materials and their evolution by electron-informed machine learning

Nonadiabatic coupled electron-nuclear dynamics upon electronic excitation underpin the microscopic mechanism and rational modulation of diverse photoinduced functional phenomena in materials, yet their direct first-principles simulations remain computationally demanding. Here we develop a framework for nonadiabatic exc...

Yunzhe Jia, Fan-Kai Xie, Yunfei Bai et al. · 0 citations

Jul 2026

Graph Neural Network Force Fields (GPTFF-mol) for Organic Molecules from Optimization Trajectories (OpenGEM26)

This work releases OpenGEM26 (Open Generated Ensemble of Molecules, 2026), a large-scale dataset comprising 200,000 unique molecules and 4.4 million conformations composed of H, C, N, O, S and Cl with up to ten heavy atoms, providing a high-quality resource and robust ML potential for efficient simulations of sulfur- a...

Yifan Huang, Fan-Kai Xie, Jiangnan Zheng et al. · arXiv.org · 0 citations