开发一个用户友好的代码,用于快速估计行为良好的真实空间部分电荷

Miguel Gallegos1, Ángel Martín Pendás1

  • 1Departamento Química Física y Analítica, Universidad de Oviedo, 33006 Oviedo, Spain.

概括

本研究介绍了NNAIMGUI,这是一个用户友好的代码,它将机器学习与平衡策略相结合,以生成精确的部分原子电荷. 这种方法克服了先前模型的局限性,使各种化学系统可靠的电荷计算成为可能.

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