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  1. CHEM531 CHEM531 Public

    Forked from Liu-group/CHEM531

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  2. Instructor Instructor Public

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    This is a small project using GPU to generate high resolusion gaussian cube files from QM wavefunctions.

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    Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules

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  5. ExcitonModelGradient ExcitonModelGradient Public

    Implementing gradient in the ML exciton model

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