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    28 repositories

    • dfttoolkit

      Public
      A collection of python modules to handle DFT calculations
      dftfhi-aims
      Python
      •
      GNU General Public License v3.0
      •0•1•5•2•Updated Dec 17, 2024Dec 17, 2024

    • deltascf-aims

      Public
      An application to automate core level spectroscopy simulations in FHI-aims
      simulationspectroscopyx-rayxpsfhi-aimsdelta-scf
      Python
      •
      GNU General Public License v3.0
      •1•3•7•4•Updated Dec 16, 2024Dec 16, 2024

    • core-level-spec-tools

      Public
      A tool suite to assist in the automation of simulating core-level XPS and NEXAFS spectra for molecule-metal interfaces.
      Python
      •2•1•0•0•Updated Jun 28, 2024Jun 28, 2024

    • SlurmSubmission.jl

      Public
      Julia
      •
      MIT License
      •1•0•0•0•Updated May 30, 2024May 30, 2024

    • ase_local

      Public
      Python
      •
      Other
      •0•0•0•0•Updated May 3, 2024May 3, 2024

    • ACEpotentials-Tutorial

      Public
      Jupyter Notebook
      •
      MIT License
      •2•0•0•0•Updated Sep 12, 2023Sep 12, 2023

    • ml-gas-surface

      Public
      Instructions and scripts for adaptive sampling for gas-surface dynamics
      Jupyter Notebook
      •
      MIT License
      •1•0•0•0•Updated Aug 30, 2023Aug 30, 2023

    • cube_tools

      Public
      Python scripts to operate on cube files
      Python
      •1•1•0•0•Updated Mar 18, 2023Mar 18, 2023

    • PX919

      Public
      Interactive Jupyter notebooks on topics of computational chemistry
      Jupyter Notebook
      •1•6•0•0•Updated Feb 10, 2023Feb 10, 2023

    • maurergroup.github.io

      Public
      0•0•0•0•Updated Feb 2, 2023Feb 2, 2023

    • md_tian2

      Public
      New version of the md_tian project
      Fortran
      •
      GNU General Public License v3.0
      •5•0•0•0•Updated Dec 30, 2022Dec 30, 2022

    • CH413

      Public
      Advanced Computational Chemistry module, University of Warwick
      Jupyter Notebook
      •2•2•0•0•Updated Dec 20, 2022Dec 20, 2022

    • fhi-aims-delta-scf

      Public
      A collection of scripts to automate FOB and FOP calculations on the current implementation of FHI-aims
      Python
      •
      GNU General Public License v3.0
      •1•1•0•0•Updated Oct 5, 2022Oct 5, 2022

    • SchNet-vdW

      Public
      ASE interface to perform dispersion-inclusive geometry optimizations with SchNet interatomic potentials
      Python
      •2•4•0•0•Updated Jun 8, 2022Jun 8, 2022

    • hugo-academic-group

      Public
      An academic group website theme for Hugo.
      HTML
      •
      MIT License
      •17•0•0•0•Updated Jan 12, 2022Jan 12, 2022

    • DeviceSafePyTorch

      Public
      A simple introduction to writing device-safe code in PyTorch.
      Jupyter Notebook
      •
      MIT License
      •1•0•0•0•Updated Mar 3, 2021Mar 3, 2021

    • hosted_notebooks

      Public
      Publicly hosted interactive jupyter notebooks
      HTML
      •
      GNU Lesser General Public License v2.1
      •0•0•0•0•Updated Oct 16, 2020Oct 16, 2020

    • qm_playground

      Public
      Python
      •
      GNU General Public License v3.0
      •1•1•0•0•Updated Oct 15, 2020Oct 15, 2020

    • nbinteract

      Public
      Create interactive webpages from Jupyter Notebooks
      HTML
      •
      BSD 3-Clause "New" or "Revised" License
      •22•0•0•0•Updated Sep 7, 2020Sep 7, 2020

    • CHEM-TEST

      Public
      Jupyter notebooks for teaching, review and vetting of material for different modules
      Jupyter Notebook
      •0•0•0•0•Updated Aug 21, 2020Aug 21, 2020

    • easybuild-easyconfigs

      Public
      A collection of easyconfig files that describe which software to build using which build options with EasyBuild.
      Python
      •
      GNU General Public License v2.0
      •706•0•0•0•Updated Feb 26, 2020Feb 26, 2020

    • coolvib

      Public
      For a detailed documentation see
      Python
      •
      GNU General Public License v3.0
      •2•0•0•0•Updated Feb 14, 2020Feb 14, 2020

    • imolecule

      Public
      An embeddable webGL molecule viewer and file format converter.
      JavaScript
      •
      MIT License
      •18•0•0•0•Updated Dec 5, 2019Dec 5, 2019

    • dftbplus

      Public
      DFTB+ general package for performing fast atomistic simulations
      Fortran
      •
      Other
      •166•0•0•0•Updated May 15, 2019May 15, 2019

    • winak

      Public
      For a detailed documentation, see:
      C
      •
      GNU General Public License v3.0
      •0•0•2•0•Updated Jan 24, 2019Jan 24, 2019

    • DeltaSCF_in_CASTEP_Manual

      Public
      Manual pages for DeltaSCF and MolPDOS functionality in CASTEP
      Python
      •0•1•0•0•Updated Sep 3, 2018Sep 3, 2018

    • Orbis

      Public
      wxPython application for interactively investigating Simple Hückel Molecular Orbital (SHMO) systems.
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •2•0•0•0•Updated Oct 13, 2012Oct 13, 2012

    • SHMO

      Public
      Simple Huckel Molecular Orbital Solver
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •4•0•0•0•Updated Oct 5, 2012Oct 5, 2012