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    17 repositories

    • XACs

      Public
      Code for "Can Graph Neural Network Learn to Explain Activity Cliffs?"
      Python
      •
      MIT License
      •0•0•0•0•Updated Oct 2, 2024Oct 2, 2024

    • liu-group.github.io

      Public
      Tutorials about computational chemistry
      SCSS
      •
      MIT License
      •35k•12•0•0•Updated Sep 22, 2024Sep 22, 2024

    • AutoSolvate

      Public
      Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •12•48•12•1•Updated Sep 19, 2024Sep 19, 2024

    • pymsmt_autosolvate

      Public
      Python
      •0•0•0•0•Updated Aug 15, 2024Aug 15, 2024

    • pyvdwsurface_moreelements

      Public
      C++
      •
      GNU Lesser General Public License v2.1
      •0•0•0•0•Updated Aug 14, 2024Aug 14, 2024

    • AutoSolvateNanoHub

      Public
      This repository is an instance of the template repository for deploying AutoSolvate on Nanohub.
      Jupyter Notebook
      •0•0•0•0•Updated Aug 14, 2024Aug 14, 2024

    • Workflow-for-Umbrella-Sampling

      Public
      Python
      •
      MIT License
      •1•0•0•0•Updated Jul 17, 2024Jul 17, 2024

    • Ab-Initio-Interaction-Map

      Public
      Python
      •
      MIT License
      •1•1•0•0•Updated Jul 12, 2024Jul 12, 2024

    • ARPES

      Public
      Code for "Explainable Machine Learning Identification of Superconductivity from Single-Particle Spectral Functions"
      Python
      •
      MIT License
      •0•0•0•0•Updated Jun 14, 2024Jun 14, 2024

    • SI_for_ANI1ccx_vs_GAFF

      Public
      including prodcution runs by GAFF, ANI1ccx, AIMD, initial xyz files and QM opitimized structures
      0•0•0•0•Updated Oct 28, 2023Oct 28, 2023

    • SI_data_ml-representation_paper

      Public
      SI data for paper "A delta-Machine Learning Approach to Improve the Quantum Chemistry Prediction of Solution-phase Molecular Properties at Ground and Excited States"
      Python
      •1•1•0•0•Updated Jan 26, 2023Jan 26, 2023

    • AutoSolvate-1

      Public
      Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •12•0•0•0•Updated Oct 18, 2022Oct 18, 2022

    • SI_data_AutoSolvate

      Public
      SI data for paper "AutoSolvate: A toolkit for automating quantum chemistry design and discovery of solvated molecules"
      Python
      •2•1•0•0•Updated Jun 3, 2022Jun 3, 2022

    • SI_data_redox_paper

      Public
      SI data for paper "Bridging the Experiment-Calculation Divide: Machine Learning Corrections to Redox Potential Calculations in Implicit and Explicit Solvent Models"
      Python
      •1•0•0•0•Updated Jun 1, 2022Jun 1, 2022

    • MLbook

      Public
      Case study for the chapter "Machine Learning: An Overview" in the book "Quantum Chemistry in the Age of Machine Learning".
      tutorial
      Jupyter Notebook
      •4•8•0•0•Updated Dec 18, 2021Dec 18, 2021

    • PCA

      Public
      Jupyter Notebook
      •1•2•0•0•Updated Dec 6, 2021Dec 6, 2021

    • CHEM531

      Public
      Jupyter Notebook
      •12•1•0•0•Updated Aug 27, 2021Aug 27, 2021