.

Hong Sun1, Sebastien Hamel1, Tim Hsu1

  • 1Lawrence Livermore National Laboratory, Livermore, California 94550, United States.

概括

这项研究引入了一个无监督的框架,用于在分子动力学模拟中准确识别冰相. 这种新的方法使用基于分数的化器和原子位置描述器的平滑重叠,在没有大型数据集的情况下达到100%的准确性.

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