Fig. 1: Performance of the original TNEP model for predicting the per-atom molecular polarizabilities of configurations in test data sets. | npj Computational Materials

Fig. 1: Performance of the original TNEP model for predicting the per-atom molecular polarizabilities of configurations in test data sets.

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

Fig. 1

Performance of the original TNEP model for predicting per-atom diagonal and off-diagonal elements of molecular polarizabilities of configurations in R6~R13 test data sets, evaluated by a RMSEs and b \({R}^{2}\) values.

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