Fig. 4: Results of the thermal mean squared displacements against the lattice thermal conductivity. | Communications Materials

Fig. 4: Results of the thermal mean squared displacements against the lattice thermal conductivity.

From: Unlocking phonon properties of a large and diverse set of cubic crystals by indirect bottom-up machine learning approach

Fig. 4

Plots for (a) the DFT κL against DFT computed normalized log(max MSD) for the 3107 training data and (b) predicted κL against predicted normalized log(max MSD) for the 25,901 pool of unseen structures. The solid blue line represents fitting with DFT data, whereas the solid red line is fitted with predicted data. The dashed vertical line is indicative of 0.464 normalized log(max MSD) value corresponding to 0.076 Å2 MSD and 1.795 W m−1 K−1 κL in the fitted DFT line. All values of κL and maximum MSD are at 300 K.

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