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13 followers · 9 following

Achievements

Achievement: YOLOAchievement: Pair ExtraordinaireAchievement: Pull Sharkx2Achievement: Arctic Code Vault Contributor

Achievements

Achievement: YOLOAchievement: Pair ExtraordinaireAchievement: Pull Sharkx2Achievement: Arctic Code Vault Contributor

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  1. theochem/procrustes theochem/procrustes Public

    Python library for finding the optimal transformation(s) that makes two matrices as close as possible to each other.

    Python 110 21

  2. theochem/grid theochem/grid Public

    Python library for numerical integration, interpolation, and differentiation on (molecular) grids.

    Python 43 17

  3. theochem/cuGBasis theochem/cuGBasis Public

    High performance CUDA/Python library for computing quantum chemistry density-based descriptors for larger systems using GPUs.

    Cuda 5 3

  4. PyQCodes PyQCodes Public

    Python-based software for investigating coherent information and optimization-based quantum error-correcting codes.

    Python 2 1

  5. theochem/BFit theochem/BFit Public

    Fit a convex sum of positive basis functions to any probability distribution

    Python 6 3

  6. theochem/Selector theochem/Selector Public

    Python library of algorithms for selecting diverse subsets of data for machine-learning.

    Jupyter Notebook 22 22