Fig. 3: RDF and MSD comparison between CNMP and AIMD. | npj Computational Materials

Fig. 3: RDF and MSD comparison between CNMP and AIMD.

From: Charge integrated graph neural network-based machine learning potential for amorphous and non-stoichiometric hafnium oxide

Fig. 3: RDF and MSD comparison between CNMP and AIMD.

a RDF of Hf32O64 structures. The red line represents the Hf-O pair and the blue line represents the O-O pair. Solid lines indicate CNMP results, and dashed lines indicate AIMD results. b Linear slope of MSD for Hf32O64, Hf32O63, and Hf32O62. Yellow, blue, and red lines represent the MSD results for each structure, respectively. Solid lines indicate CNMP results, and dashed lines indicate AIMD results. Shaded areas show the standard deviation of diffusivity in CNMP.

Back to article page