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@epfl-theos

THEOS, EPFL

THEOS group at EPFL, Switzerland

Popular repositories

  1. koopmans koopmans Public

    Implementation of Koopmans-compliant functionals in Quantum ESPRESSO

    Python 12 4

  2. aiida-defects aiida-defects Public

    A plugin for the AiiDA platform providing workflows for calculations with defects

    Python 7

  3. tool-layer-raman-ir tool-layer-raman-ir Public

    A tool to compute and visualize Raman-active and Infrared-active modes in layered materials

    JavaScript 5 4

  4. aiida-flipper aiida-flipper Public

    The AiiDA plugin for Quantum ESPRESSO Pinball.

    Python 2

  5. tool-ml-layer-finder tool-ml-layer-finder Public

    Tool to find layers (and low-dimensional structures) within a bulk 3D structure, combined with machine learning to predict if the layer has a low binding energy

    JavaScript 2 2

  6. koopmans-qe-utils koopmans-qe-utils Public

    Utilities related to running Koopmans-compliant functionals with Quantum ESPRESSO

    Fortran 2

Repositories

Showing 10 of 11 repositories
  • koopmans Public

    Implementation of Koopmans-compliant functionals in Quantum ESPRESSO

    Python 12 GPL-2.0 4 28 5 Updated May 24, 2024
  • tool-layer-raman-ir Public

    A tool to compute and visualize Raman-active and Infrared-active modes in layered materials

    JavaScript 5 4 1 1 Updated Mar 20, 2024
  • koopmans-kcp Public

    Implementation of Koopmans functionals with full orbital optimization in Quantum ESPRESSO v4.1

    Fortran 0 GPL-2.0 0 5 4 Updated Feb 29, 2024
  • r4-project Public

    Code relating to the scientific "Rule of 4" project. Project led by Elena Gazzarrini and managed by Simon Adorf.

    Jupyter Notebook 0 0 0 1 Updated Feb 22, 2024
  • aiida-flipper Public

    The AiiDA plugin for Quantum ESPRESSO Pinball.

    Python 2 0 1 0 Updated Sep 8, 2023
  • aiida-finales Public

    AiiDA client for the Finale server

    Python 0 MIT 1 2 0 Updated Aug 4, 2023
  • qm-utm Public

    UTM virtual box build recipe for Quantum Mobile

    Shell 0 0 0 0 Updated Jul 14, 2023
  • aiida-defects Public

    A plugin for the AiiDA platform providing workflows for calculations with defects

    Python 7 MIT 0 0 0 Updated Jun 19, 2023
  • tool-ml-layer-finder Public

    Tool to find layers (and low-dimensional structures) within a bulk 3D structure, combined with machine learning to predict if the layer has a low binding energy

    JavaScript 2 2 7 0 Updated Mar 9, 2023
  • koopmans-qe-utils Public

    Utilities related to running Koopmans-compliant functionals with Quantum ESPRESSO

    Fortran 2 GPL-2.0 0 0 2 Updated Oct 7, 2022
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