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    16 repositories

    • mlcg

      Public
      Machine Learning tools for Coarse Graining
      Python
      •
      MIT License
      •6•20•0•2•Updated Feb 12, 2026Feb 12, 2026

    • mlcg-tk

      Public
      Tools to prepare data for use in training a transferable coarse grained (CG) forcefield using the MLCG package
      Python
      •
      MIT License
      •5•6•1•1•Updated Feb 11, 2026Feb 11, 2026

    • range

      Public
      Public repository of the RANGE architecture.
      Python
      •
      MIT License
      •0•0•0•0•Updated Feb 2, 2026Feb 2, 2026

    • proteka

      Public
      Python
      •
      MIT License
      •0•4•3•2•Updated Jan 31, 2025Jan 31, 2025

    • accurate_nuclear_quantum_statistics_on_machine_learned_classical_effective_potentials

      Public
      Jupyter Notebook
      •
      Creative Commons Attribution Share Alike 4.0 International
      •0•0•0•0•Updated Jul 10, 2024Jul 10, 2024

    • cg-mapping

      Public
      Implementation of methods to compute the optimal mapping strategies
      Python
      •0•6•0•1•Updated Jan 27, 2023Jan 27, 2023

    • pyODEM

      Public
      Python implementation for the Observable-driven Design of Effective molecular Models (ODEM).
      Python
      •2•4•0•0•Updated Jan 17, 2023Jan 17, 2023

    • torchmd-net

      Public
      Neural network potentials based on graph neural networks and equivariant transformers
      Python
      •
      MIT License
      •95•2•0•0•Updated Jan 25, 2022Jan 25, 2022

    • CGmanybody

      Public
      Python
      •0•1•0•0•Updated Mar 8, 2021Mar 8, 2021

    • ExTASY

      Public
      user-friendly and scalably execute adaptive sampling molecular dynamics on HPCs
      hpcproteinsmolecular-dynamicssampling
      Python
      •3•1•1•0•Updated Mar 11, 2020Mar 11, 2020

    • S3D_application

      Public
      example codes of the workflow of S3D for folded proteins and IDPs
      Jupyter Notebook
      •0•0•0•0•Updated Jul 11, 2019Jul 11, 2019

    • pyFrustration

      Public
      Python
      •1•0•0•0•Updated Mar 1, 2019Mar 1, 2019

    • S3D

      Public
      Space Time Diffusion Map tools for identifying coherent domains in macromolecules
      Jupyter Notebook
      •1•1•0•0•Updated Jul 17, 2017Jul 17, 2017

    • DensityPlotMaker

      Public
      Python
      •
      Other
      •3•0•0•0•Updated May 12, 2016May 12, 2016

    • LSDMap-DM-d-MD

      Public
      Locally-Scaled Diffusion Maps, DM-d-MD
      Python
      •
      Other
      •1•12•0•0•Updated May 12, 2016May 12, 2016

    • LSDMap-hdf5

      Public
      LSDMap repository integrated with ExTASY tools.
      Python
      •
      Other
      •3•0•0•0•Updated Jan 29, 2016Jan 29, 2016