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    Graph Neural Network Determine the Ground State Structures of Boron or Nitride Substitute C<sub>60</sub> Fullerenes

    Graph Neural Network Determine the Ground State Structures of Boron or Nitride Substitute C<sub>60</sub> Fullerenes by Linwei Sai, Beiran Du, Li Fu, Sultana Akter, Chunmei Tang, Jijun Zhao

    Published 2025-06-01

    Substitutional doping of fullerenes represents a significant category of heterofullerenes. Due to the vast number of isomers, confirming the ground state structure poses considerable challenges. In this study, we generated isomers of C<sub>60−<i>n</i></sub>B<sub><i&g...

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