. 2021 Jan 15;12:398. doi: 10.1038/s41467-020-20427-2

Table 1.

Energy and charge error obtained for the organic molecules. Energy error (meV/atom) and mean errors of the atomic charges (10⁻³ e) and forces (eV/Å) of C₁₀H₂ and C₁₀H $_{3}^{+}$ with respect to DFT obtained with the different HDNNP generations for the DFT-optimized structures. For the 3G-HDNNP the results for scaled and unscaled charges are given.

		Energy	Charges	Forces
	2G-HDNNP	0.684	—	0.095
C₁₀H₂	3G-HDNNP (unscaled)	1.255	19.72	0.430
	3G-HDNNP (scaled)	2.193	10.76	0.138
	4G-HDNNP	0.463	4.820	0.032
	2G-HDNNP	0.922	—	0.127
C₁₀H $_{3}^{+}$	3G-HDNNP (unscaled)	0.046	17.82	0.658
	3G-HDNNP (scaled)	1.425	17.72	0.259
	4G-HDNNP	0.176	5.048	0.042