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    18 repositories

    • molSimplify

      Public
      molSimplify code
      Python
      •
      GNU General Public License v3.0
      •49•174•7•1•Updated Dec 11, 2024Dec 11, 2024

    • starter-hugo-research-group

      Public
      Hugo research group website
      TeX
      •
      MIT License
      •0•1•0•0•Updated Dec 9, 2024Dec 9, 2024

    • pydentate

      Public
      Graph neural networks for predicting metal-ligand coordination of transition metal complexes
      Jupyter Notebook
      •
      MIT License
      •0•0•0•0•Updated Nov 29, 2024Nov 29, 2024

    • jobmanager

      Public
      Python
      •
      GNU General Public License v3.0
      •0•1•6•1•Updated Nov 20, 2024Nov 20, 2024

    • MOFSimplify

      Public
      The MOF website for property prediction and community engagement.
      C++
      •
      MIT License
      •6•29•0•0•Updated Nov 19, 2024Nov 19, 2024

    • dfa_recommender

      Public
      Jupyter Notebook
      •
      BSD 3-Clause "New" or "Revised" License
      •1•4•0•0•Updated Nov 2, 2024Nov 2, 2024

    • many_body_ml

      Public
      Jupyter Notebook
      •
      MIT License
      •0•1•0•0•Updated Sep 13, 2024Sep 13, 2024

    • molSimplifyConda

      Public
      Conda repo for installing molSimplify
      Batchfile
      •0•1•0•0•Updated Jul 11, 2024Jul 11, 2024

    • SESAMI_web

      Public
      The interface to the SESAMI analysis tools
      Python
      •
      MIT License
      •2•6•0•0•Updated Jan 19, 2024Jan 19, 2024

    • molscontrol

      Public
      Python
      •
      MIT License
      •0•1•0•0•Updated May 9, 2023May 9, 2023

    • AutomaticDesign

      Public
      Python
      •
      GNU General Public License v3.0
      •1•2•0•0•Updated Nov 28, 2022Nov 28, 2022

    • MultirefPredict

      Public
      Automated workflow to predict multireference character of molecules in quantum chemistry calculation
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •7•20•2•0•Updated Nov 3, 2022Nov 3, 2022

    • equivariant_dfa_recommender

      Public
      Jupyter Notebook
      •
      BSD 3-Clause "New" or "Revised" License
      •1•0•0•0•Updated Aug 12, 2022Aug 12, 2022

    • text_mining_tools

      Public
      Tools to facilitate NLP of scientific literature
      Python
      •
      GNU General Public License v3.0
      •3•17•0•0•Updated Nov 29, 2021Nov 29, 2021

    • graphLab

      Public
      0•1•0•0•Updated Sep 6, 2019Sep 6, 2019

    • smu

      Public
      Enumeration of a Small Molecule Universe (SMU)
      Jupyter Notebook
      •0•0•0•0•Updated Sep 26, 2018Sep 26, 2018

    • molSimplify-CPP

      Public
      CPP version of molSimplify
      C++
      •0•0•0•0•Updated Jun 24, 2016Jun 24, 2016

    • molSimplify-data

      Public
      Data associated with the molSimplify program
      0•0•0•0•Updated Jun 21, 2016Jun 21, 2016