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Blue Phosphorene Dataset for Graph Neural Network Training

dataset

posted on 2023-04-08, 04:06 authored by Jianan ZhangJianan Zhang, Aditya Koneru, Subramanian SankaranarayananSubramanian Sankaranarayanan, Carmen LilleyCarmen Lilley

Four zip files include the blue phosphorene structures and their total energy evaluated by density functional theory or a Tersoff potential.

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blue phosphorene 2d material interfaces density functional theory Graph Neural Network (GNN)Tersoff potential Nanomaterials Theory and Design of Materials

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