XAS3DLive: an interactive X-ray absorption spectroscopy simulation/fitting platform for atomic 3D structure characterization
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…
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