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使用基于原子图的分类器加速结构搜索

Andreas Møller Slavensky1, Bjørk Hammer1

  • 1Center for Interstellar Catalysis, Department of Physics and Astronomy, Aarhus University, Aarhus C DK-8000, Denmark.

The Journal of chemical physics
|July 3, 2024
PubMed
概括

我们使用光谱图理论和沃罗诺伊拼图开发了一个新的原子学分类器. 这个工具有效地过原子结构,通过防止停滞来改善全球优化搜索.

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