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Achievement: Arctic Code Vault ContributorAchievement: Pull SharkAchievement: Starstruck
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Achievement: Arctic Code Vault ContributorAchievement: Pull SharkAchievement: Starstruck
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@patonlab
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bobbypaton/README.md

Hi there 👋

Anurag's github stats

Pinned

  1. patonlab/GoodVibes patonlab/GoodVibes Public

    Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections

    Python 125 49

  2. patonlab/CASCADE patonlab/CASCADE Public

    CAlculation of NMR using Deep LEarning

    JavaScript 53 12

  3. patonlab/DBSTEP patonlab/DBSTEP Public

    DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure format

    Python 45 9

  4. patonlab/Kinisot patonlab/Kinisot Public

    Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation

    Python 19 4

  5. patonlab/pyQRC patonlab/pyQRC Public

    Quick Reaction Coordinate using Python

    Python 30 16

  6. patonlab/pyDFTD3 patonlab/pyDFTD3 Public

    Python version of Grimme's D3-dispersion correction for Gaussian input/output

    Python 15 7