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@troyvvgroup

Van Voorhis group

Code developed by the Van Voorhis group

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  1. quemb quemb Public

    QuEmb is an open-source tool for efficient quantum chemistry simulation of large molecules and solids (1D and 2D periodic systems) via bootstrap embedding technique.

    Python 10 4

  2. mixed-basis-be mixed-basis-be Public

    mixed-basis bootstrap embedding calculations based on QuEmb

    Python 3

  3. fock_bkrr fock_bkrr Public

    A custom implementation of Kernel Ridge Regression for predicting converged Fock matrices from SAD guesses

    Python 2

  4. qd_ml qd_ml Public

    A collection of classifiers trained on DFT calculations to predict structural trap sites in quantum dots

    Python 1

  5. troyvvgroup.github.io troyvvgroup.github.io Public

    SCSS

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