Fig. 4: Properties of hydrogenated amorphous carbon structures constructed with target-oriented MLP model in large-scale. | npj Computational Materials

Fig. 4: Properties of hydrogenated amorphous carbon structures constructed with target-oriented MLP model in large-scale.

From: Transferable machine learning model for multi-target nanoscale simulations in hydrogen-carbon system from crystal to amorphous

Fig. 4

a Radial distribution functions of C–C and C–H in a-C:H with different hydrogen contents constructed with the MLP model for deposition target space and AIMD simulations, respectively, in the same melt quenching process except for timesteps. The RDF was calculated from the configurations in NVT simulations under 300 K for 3 ps. b Atomic configuration of a-C:H film constructed through the deposition process with the MLP model and its properties along the growth direction of film. The gray and blue spheres representing the carbon and hydrogen atoms. The density is the relative value normalized by diamond. c Radial distribution functions of C–C and C–H in a-C:H constructed in AIMD melt quenching process and MLP based deposition process.

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