表面跳跃嵌套实例训练套件用于激发状态学习

Robin Curth1,2, Theodor E Röhrkasten3, Carolin Müller4

  • 1Leipzig University, Wilhelm Ostwald Institute for Physical and Theoretical Chemistry, Linnéstraße 2, Leipzig, 04103, Germany.

Scientific data
|July 27, 2025
PubMed
概括

我们创建了SHNITSEL,这是对有机分子进行量子化学计算的大型数据集. 本资源有助于机器学习模型开发,以了解激发状态属性.

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