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使用FFLUX力场计算效率高的冰多态的准和性研究

Alexandra Pák1, Matthew L Brown1, Paul L A Popelier1

  • 1Department of Chemistry, University of Manchester, Oxford Road, Manchester, M13 9PL, United Kingdom.

Acta crystallographica. Section A, Foundations and advances
|December 19, 2024
PubMed
概括

机器学习的力场FFLUX有效地预测了冰的多形态稳定性. 它准确地模拟水,使得模拟和热力学相位图构建的速度更快.

关键词:
冰结构 冰结构 冰结构机器学习是机器学习.多形态主义的多态主义.量子化学拓学的量子化学拓学几乎和的近似度接近.

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