Fig. 3: Comparisons of atomic polarizability distributions calculated by the QM method using the Hirshfeld partitioning scheme and the original TNEP model for clusters of varying sizes centered on a certain carbon atom. | npj Computational Materials

Fig. 3: Comparisons of atomic polarizability distributions calculated by the QM method using the Hirshfeld partitioning scheme and the original TNEP model for clusters of varying sizes centered on a certain carbon atom.

From: Enhancing transferability of machine learning-based polarizability models in condensed-phase systems via atomic polarizability constraint

Fig. 3

Comparisons of distributed atomic polarizabilities of a hydrogen and b carbon atoms in clusters of varying sizes centered on a certain carbon atom calculated by the QM method using the Hirshfeld partitioning scheme and the original TNEP model.

Back to article page