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  1. quantum-chem-skills quantum-chem-skills Public

    Core quantum chemistry skills: PySCF, Multiwfn, xyzrender, MOMAP, RDKit, molecular sampling, xTB cluster MD — the foundation for silico-quantum pipelines

    Python 4 1

  2. tadf-screening tadf-screening Public

    TADF emitter screening: PySCF TDDFT + xTB pipeline for high-throughput computational screening of Thermally Activated Delayed Fluorescence emitters

    Python 3 1