Fig. 2: The validation of the soapGAP and tabGAP.
Scatter plots of (a) energies and (c) force components versus DFT data, and the corresponding histogram plots of the probability densities of the errors. Note that the validated range of the energies and forces in (a) and (c) are two orders of magnitude larger than the span of the errors in (b) and (d). The distributions of the errors are fitted with the Gaussian distribution with the means (μ) and standard deviations (σ) listed in (b) and (d). This validation is done for all the important solid-bulk configurations, i.e., crystalline Ga2O3, non-stoichiometric GaOx, amorphous, and random structure search, with 1202 energies and 205,830 force components in total.
