可转移的神经网络潜力和凝聚阶段属性

Anna Katharina Picha1,2, Marcus Wieder3, Stefan Boresch1

  • 1Faculty of Chemistry, Institute of Computational Biological Chemistry, University of Vienna, Wien 1090, Austria.

概括

可转移的神经网络潜力 (NNP) 难以准确预测凝聚相性质. 测试揭示了ANI-2x和MACE-OFF23等模型的特定弱点,突出了在模拟中需要仔细选择的需要.

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