Fig. 3: Prediction of harmonic properties compared with density functional theory. | Communications Materials

Fig. 3: Prediction of harmonic properties compared with density functional theory.

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

Fig. 3: Prediction of harmonic properties compared with density functional theory.

Comparison of the (a) constant volume heat capacity (cv) at 300 K, (b) speed of sound (Vs), (c) third order scattering channel volume (P3), and (d) mean square displacement (MSD) at 300 K between DFT and the neural network model for 3107 DFT predicted stable structures. The MAE of the MSD on the linear scale is 1.163 × 10−2 Å2. The black solid line denotes the perfect match and is guide for eyes.

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