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Updated: May 26, 2025

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准确的格子自由能量从概率生成模型的包装多态

Edgar Olehnovics1, Yifei Michelle Liu2, Nada Mehio3

  • 1Thomas Young Centre and Department of Chemical Engineering, University College London, London WC1E 7JE, United Kingdom.

Journal of chemical theory and computation
|February 21, 2025
PubMed
概括

机器学习准确计算冰多态体 (冰XI和冰Ic) 之间的自由能量差异. 与传统方法相比,这种有针对性的方法提供了显著的计算节省,为复杂的晶体研究铺平了道路.

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