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    11 repositories

    • koopmans-kcp

      Public
      Implementation of Koopmans functionals with full orbital optimization in Quantum ESPRESSO v4.1
      quantum-espressoelectronic-structurekoopmans-functionals
      Fortran
      •
      GNU General Public License v2.0
      •0•0•6•5•Updated Feb 25, 2025Feb 25, 2025

    • koopmans

      Public
      Implementation of Koopmans-compliant functionals in Quantum ESPRESSO
      quantum-espressoelectronic-structurekoopmans-functionals
      Python
      •
      GNU General Public License v2.0
      •7•15•32•6•Updated Feb 21, 2025Feb 21, 2025

    • koopmans-qe-utils

      Public
      Utilities related to running Koopmans-compliant functionals with Quantum ESPRESSO
      quantum-espressoelectronic-structurekoopmans-functionals
      Fortran
      •
      GNU General Public License v2.0
      •0•3•1•2•Updated Feb 11, 2025Feb 11, 2025

    • aiida-defects

      Public
      A plugin for the AiiDA platform providing workflows for calculations with defects
      Python
      •
      MIT License
      •1•10•0•0•Updated Aug 22, 2024Aug 22, 2024

    • aiida-flipper

      Public
      The AiiDA plugin for Quantum ESPRESSO Pinball.
      Python
      •
      Other
      •0•2•1•0•Updated Jun 24, 2024Jun 24, 2024

    • tool-layer-raman-ir

      Public
      A tool to compute and visualize Raman-active and Infrared-active modes in layered materials
      JavaScript
      •
      Other
      •4•5•1•1•Updated Mar 20, 2024Mar 20, 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, 2024Feb 22, 2024

    • aiida-finales

      Public
      AiiDA client for the Finale server
      Python
      •
      MIT License
      •1•0•2•0•Updated Aug 4, 2023Aug 4, 2023

    • qm-utm

      Public
      UTM virtual box build recipe for Quantum Mobile
      Shell
      •0•0•0•0•Updated Jul 14, 2023Jul 14, 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
      •
      Other
      •2•2•7•0•Updated Mar 9, 2023Mar 9, 2023

    • pinball

      Public
      Fortran
      •2•0•0•0•Updated May 17, 2021May 17, 2021