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Updated: Jul 12, 2025

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几何优化:不同开源几何优化器的比较

Akhil Shajan1, Madushanka Manathunga1,2, Andreas W Götz3

  • 1Department of Chemistry, Michigan State University, East Lansing, Michigan 48824, United States.

Journal of chemical theory and computation
|October 23, 2023
PubMed
概括

与笛卡尔坐标相比,内部坐标加速了分子几何优化. 机器学习和特定的算法,如ASE/Berny和ASE/Sella显示出对高效的能源最小化的承诺.

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