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XAS3DLive: an interactive X-ray absorption spectroscopy simulation/fitting platform for atomic 3D structure
Xueqi Song1, Haodong Yao1,2, Haifeng Zhao1
1Multi-disciplinary Research Division, Institute of High Energy Physics, 19B Yuquan Road, Shijingshan District, Beijing 100049, People's Republic of China.
Abstract:
We present XAS3DLive, an integrated platform for X-ray absorption spectroscopy (XAS) analysis that unifies machine-learning-driven XAS simulation, 3D structure visualization and editing, and experimental XAS fitting into a single interactive environment. The platform enables 3D structure visualization and manipulation, spectral analysis, and structure fitting to be performed by a web browser. Specifically, the machine-learning-based model enables rapid XAS simulation of spectral changes in response to structural variations; the 3D structure visualization and editing supports intuitive, atomic-level manipulation and precise adjustments; the global optimization algorithm helps to achieve automatically a detailed 3D structure of a material in an experimental XAS fitting. Multiple toolkits are provided to facilitate XAS data analysis, such as multi-spectrum comparison, energy shift, difference spectrum analysis, and quantitative evaluation. With the machine-learning model trained for inorganic complex systems with 3d transition metals, XAS3DLive is now available for K-edge XANES simulation of all ten 3d transition metals, providing a focused capability for a wide range of commonly studied transition-metal-based materials. XAS3DLive has been used for the structure analysis of Mn-doped Co3O4 and the Jahn-Teller effect has been successfully confirmed in experimental XAS fitting. This platform significantly lowers the barrier to entry for XAS analysis, improves the efficiency of XAS simulation and experimental XAS fitting, and enhances an understanding of the structure-XAS relationship through intuitive interaction.
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