Fig. 13: Validation of the GAP.
From: Thermodynamics and dielectric response of BaTiO3 by data-driven modeling
Panel a shows the starting configuration of the two selected paths: the Ti dipoles are aligned along the 〈111〉 state and marked by black arrows. They are kept frozen along the two paths shown as insets in panel (b). The dipole that is rotated is instead marked by a cyan arrow. Panel b shows a comparison between GAP and DFT predictions for the two paths that connect the 〈111〉 and \(\langle \bar{1}\bar{1}\bar{1}\rangle\) states.
