Fig. 2: Dispersion plots for TO and \({\rm{E}}_{{{{{\rm{inter}}}}}}^{{{{{{{{\rm{O}}}}}}}}-{{{{{{{\rm{H}}}}}}}}}\). | Nature Communications

Fig. 2: Dispersion plots for TO and \({\rm{E}}_{{{{{\rm{inter}}}}}}^{{{{{{{{\rm{O}}}}}}}}-{{{{{{{\rm{H}}}}}}}}}\).

From: Explainable chemical artificial intelligence from accurate machine learning of real-space chemical descriptors

Fig. 2

Dispersion plots for the kinetic energy of the O atoms, TO, and O–H interaction energies, \({\rm{E}}_{{{{{\rm{inter}}}}}}^{{{{{{{{\rm{O}}}}}}}}-{{{{{{{\rm{H}}}}}}}}}\), of the water cluster database. The training and testing data points are shown in blue and red, respectively. All values are reported in atomic units (a.u.), whereas the testing error metrics are given in kcal mol−1. The mean absolute error (MAE) and root mean squared error (RMSE) were employed as measures of accuracy. The labels U and PS are used to refer to universal (AIMwise) and particle-specific (ElementalAIMwise or ElementalPairAIMwise) models, respectively. Source data are provided as a Source Data file.

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