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@popelier-group

Popelier Group

GitHub account of the Popelier group.

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  1. ichor ichor Public

    Computational Chemistry Data Management Library for Machine Learning Force Field Development

    Python 16 10

  2. FEREBUS-v7 FEREBUS-v7 Public

    Fortran 7

  3. REG REG Public

    Relative Energy Gradient method (Paul Popelier group: The University of Manchester)

    Python 4 1

  4. PyMol-QTAIM PyMol-QTAIM Public

    PyMol-QTAIM visualiser plugin

    Python 2 1

  5. ferebus-paper-data ferebus-paper-data Public

  6. PyMol-REG PyMol-REG Public

    Visualisation of REG results through PyMol GUI

    Python

Repositories

Showing 7 of 7 repositories
  • ichor Public

    Computational Chemistry Data Management Library for Machine Learning Force Field Development

    popelier-group/ichor’s past year of commit activity
    Python 16 MIT 10 1 1 Updated Nov 14, 2024
  • PyMol-QTAIM Public

    PyMol-QTAIM visualiser plugin

    popelier-group/PyMol-QTAIM’s past year of commit activity
    Python 2 1 0 0 Updated Jul 16, 2024
  • WD24_dataset Public

    WD24 dataset is a water dimer dataset consisting of 100,000 geometries generated without molecular dynamics simulations. The dataset intends to uniformly sample the water dimer configuration space.

    popelier-group/WD24_dataset’s past year of commit activity
    0 0 0 0 Updated Jun 20, 2024
  • REG Public

    Relative Energy Gradient method (Paul Popelier group: The University of Manchester)

    popelier-group/REG’s past year of commit activity
    Python 4 1 0 0 Updated Oct 27, 2023
  • FEREBUS-v7 Public
    popelier-group/FEREBUS-v7’s past year of commit activity
    Fortran 7 MIT 0 0 0 Updated Oct 24, 2023
  • PyMol-REG Public

    Visualisation of REG results through PyMol GUI

    popelier-group/PyMol-REG’s past year of commit activity
    Python 0 MIT 0 0 0 Updated Jul 3, 2023
  • ferebus-paper-data Public
    popelier-group/ferebus-paper-data’s past year of commit activity
    0 0 0 0 Updated Oct 11, 2022

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