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@icomse Institute for Computational Molecular Science Education (i-CoMSE)

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    19 repositories

    • icomse.github.io

      Public
      icomse main web page
      HTML
      •3•2•2•1•Updated Apr 22, 2026Apr 22, 2026

    • 11th_workshop_mesoscale_modeling

      Public
      11th i-CoMSE workshop on multiscale modeling
      Jupyter Notebook
      •
      MIT License
      •5•1•0•0•Updated Apr 4, 2026Apr 4, 2026

    • 10th_workshop_QM_MM_AIMD

      Public
      10th i-CoMSE workshop on QM/MM and AIMD
      Jupyter Notebook
      •3•4•0•0•Updated Apr 4, 2026Apr 4, 2026

    • 8th_workshop_MachineLearning

      Public
      Repository for 8th i-CoMSE Workshop in Machine Learning for Molecular Science
      Jupyter Notebook
      •
      MIT License
      •2•0•0•0•Updated Apr 4, 2026Apr 4, 2026

    • 9th_workshop_ml_for_molecules

      Public
      Repository for 9th I-CoMSE virtual workshop for machine learning for molecules
      Jupyter Notebook
      •
      MIT License
      •13•15•0•0•Updated May 3, 2025May 3, 2025

    • example-template

      Public
      Other
      •0•0•0•0•Updated Dec 3, 2024Dec 3, 2024

    • 7th_workshop_MD

      Public
      Jupyter Notebook
      •3•5•0•0•Updated Jul 15, 2024Jul 15, 2024

    • mcmd_summer_2022

      Public
      Repository for material from the 2020 MC/MD Summer Workshop
      Jupyter Notebook
      •
      MIT License
      •4•14•0•0•Updated Jul 12, 2024Jul 12, 2024

    • mcmd

      Public
      R
      •
      Other
      •1•0•8•0•Updated May 14, 2024May 14, 2024

    • 6th_workshop_advanced_sampling

      Public
      Jupyter Notebook
      •
      MIT License
      •8•3•0•0•Updated Feb 17, 2024Feb 17, 2024

    • 5th_workshop_MachineLearning

      Public
      Public GitHub repository for 5th i-CoMSE workshop on Machine Learning for Molecular Science
      Jupyter Notebook
      •
      MIT License
      •5•7•0•0•Updated Sep 1, 2023Sep 1, 2023

    • DFT_summer_2022

      Public
      Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop
      Vim Script
      •
      MIT License
      •3•14•0•0•Updated Jul 13, 2023Jul 13, 2023

    • 4th_workshop_dft

      Public
      Jupyter Notebook
      •
      BSD 3-Clause "New" or "Revised" License
      •3•1•0•0•Updated Jun 8, 2023Jun 8, 2023

    • 3rd_workshop_advanced_sampling

      Public
      Material for the 3rd i-CoMSE Workshop: Methods for Advanced Sampling
      Jupyter Notebook
      •
      MIT License
      •13•42•0•0•Updated May 1, 2023May 1, 2023

    • varnish

      Public
      Template for pkgdown site
      HTML
      •
      Other
      •61•0•0•0•Updated Nov 21, 2022Nov 21, 2022

    • webtesticomse.github.io

      Public
      icomse main web page (test)
      HTML
      •3•0•0•0•Updated Sep 29, 2022Sep 29, 2022

    • OSU_2022_mdmc_forcefields

      Public
      Force field introduction files for OSU 2022 MD/MC workshop
      Jupyter Notebook
      •
      MIT License
      •0•1•0•0•Updated Jul 14, 2022Jul 14, 2022

    • OSU_2022_physical_validation

      Public
      Information for physical validation workshop at OSU 2022 MD/MC Workshop
      Jupyter Notebook
      •
      MIT License
      •0•0•0•0•Updated Jul 12, 2022Jul 12, 2022

    • mcmd-hoomd

      Public
      Jupyter Notebook
      •0•1•0•0•Updated Jul 10, 2022Jul 10, 2022
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