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Kulik Group

Heather Kulik research group

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  1. molSimplify molSimplify Public

    molSimplify code

    Python 231 60

  2. MOFSimplify MOFSimplify Public

    The MOF website for property prediction and community engagement.

    C++ 43 7

  3. MultirefPredict MultirefPredict Public

    Automated workflow to predict multireference character of molecules in quantum chemistry calculation

    Python 23 7

  4. text_mining_tools text_mining_tools Public

    Tools to facilitate NLP of scientific literature

    Python 20 4

  5. pyEF pyEF Public

    Package for the calculating electric fields and ESP in molecular systems.

    Python 12 3

  6. pydentate pydentate Public

    Graph neural networks for predicting metal-ligand coordination of transition metal complexes

    Jupyter Notebook 11 1

Repositories

Showing 10 of 25 repositories
  • starter-hugo-research-group Public

    Hugo research group website

    hjkgrp/starter-hugo-research-group's past year of commit activity
    TeX 1 MIT 1 0 0 Updated Nov 3, 2026
  • jobmanager Public
    hjkgrp/jobmanager's past year of commit activity
    Python 1 GPL-3.0 0 6 1 Updated Nov 3, 2026
  • molSimplify Public

    molSimplify code

    hjkgrp/molSimplify's past year of commit activity
    Python 231 GPL-3.0 60 4 2 Updated Nov 3, 2026
  • ElemeNet Public
    hjkgrp/ElemeNet's past year of commit activity
    Python 4 MIT 2 0 0 Updated Oct 20, 2026
  • pyEF Public

    Package for the calculating electric fields and ESP in molecular systems.

    hjkgrp/pyEF's past year of commit activity
    Python 12 MIT 3 4 0 Updated Oct 17, 2026
  • quantumPDB Public Forked from davidkastner/quantumPDB

    Workflow for generate a database of proteins with quantum properties

    hjkgrp/quantumPDB's past year of commit activity
    Python 0 MIT 8 5 2 Updated Sep 1, 2026
  • SESAMI_web Public

    The interface to the SESAMI analysis tools

    hjkgrp/SESAMI_web's past year of commit activity
    Python 10 MIT 3 0 9 Updated Aug 1, 2026
  • SpectralScore Public

    Physics-Based Molecular Fingerprints from Spectral Graph Theory

    hjkgrp/SpectralScore's past year of commit activity
    Python 11 MIT 1 0 0 Updated Jul 27, 2026
  • tmc-m2m-al Public
    hjkgrp/tmc-m2m-al's past year of commit activity
    Python 0 0 0 0 Updated Jul 3, 2026
  • fourcoordTMCs Public

    Repository for "Predicting Isomer and Spin-state Properties of Four-coordinate Transition Metal Complexes with Crystal Field Features"

    hjkgrp/fourcoordTMCs's past year of commit activity
    Python 0 MIT 1 0 0 Updated Apr 26, 2026

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