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资源简介：
This dataset contains the computational chemistry data and analysis scripts. The repository includes: (1) Fenton reaction coordinate energetic profiles with relative energy calculations, (2) Performance benchmark data comparing QiankunNet and NAQS algorithms across multiple molecular systems (H₂, LiH, H₂O, CH₂, NH₃, CH₄, PH₃, LiF, LiCl, H₂S, Li₂O) with convergence time analysis, and (3) Additional quantum chemistry data for C₂ and N₂ molecules potential energy surface and the effect of parameters for H<sub>2</sub>O. Python scripts for data visualization and analysis are provided to reproduce all figures in the main text.
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figshare创建时间：
2025-07-25
