Machine Learning Potential for Copper Hydride Clusters: A Neutron Diffraction-Independent Approach for Locating Hydrogen Positions.

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Tác giả: Yuxiao Ding, Cong Fang, Ruixian Guo, Sicong Ma, Xiaoyan Sun, Zhuang Wang

Ngôn ngữ: eng

Ký hiệu phân loại:

Thông tin xuất bản: United States : Journal of the American Chemical Society , 2025

Mô tả vật lý:

Bộ sưu tập: NCBI

ID: 712973

Determining hydrogen positions in metal hydride clusters remains a formidable challenge, which relies heavily on unaffordable neutron diffraction. While machine learning has shown promise, only one deep learning-based method has been proposed so far, which relies heavily on neutron diffraction data for training, limiting its general applicability. In this work, we present an innovative strategy─SSW-NN (stochastic surface walking with neural network)─a robust, non-neutron diffraction-dependent technique that accurately predicts hydrogen positions. Validated against neutron diffraction data for copper hydride clusters, SSW-NN proved effective for clusters where only X-ray diffraction data or DFT predictions are available. It offers superior accuracy, efficiency, and versatility across different metal hydrides, including silver and alloy hydride systems, currently without any neutron diffraction references. This approach not only establishes a new research paradigm for metal hydride clusters but also provides a universal solution for hydrogen localization in other research fields constrained by neutron sources.
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