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  1. cdse-qds-gnn-framework cdse-qds-gnn-framework Public

    GNN‑powered AIMD‑DFT pipeline for atom‑level bandgap & LUMO-LUMO+1 gap dynamics of ligand passivated CdSe QDs.

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  2. x-type-lig-lib x-type-lig-lib Public

    all the scripts of data processing

    Python