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@SMTG-Bham

Scanlon Materials Theory Group

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  1. sumo Public

    Heavyweight plotting tools for ab initio calculations

    Python 211 83

  2. ShakeNBreak Public

    Defect structure-searching employing chemically-guided bond distortions

    Python 86 19

  3. doped Public

    doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defect simulation workflow in an efficient, reproducible, user-fr…

    Python 157 33

  4. ThermoParser Public

    A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials science.

    Python 51 16

  5. easyunfold Public

    Band structure unfolding made easy!

    Python 45 12

  6. galore Public

    Gaussian and Lorentzian smearing of simulated spectra

    Python 38 12

Repositories

Showing 10 of 29 repositories
  • doped Public

    doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defect simulation workflow in an efficient, reproducible, user-friendly yet powerful and fully-customisable manner.

    Python 157 MIT 33 1 0 Updated Jan 24, 2025
  • ShakeNBreak Public

    Defect structure-searching employing chemically-guided bond distortions

    Python 86 MIT 19 0 1 Updated Jan 19, 2025
  • easyunfold Public

    Band structure unfolding made easy!

    Python 45 MIT 12 3 1 Updated Jan 14, 2025
  • ThermoParser Public

    A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials science.

    Python 51 AGPL-3.0 16 0 1 Updated Dec 20, 2024
  • sumo Public

    Heavyweight plotting tools for ab initio calculations

    Python 211 MIT 83 49 (2 issues need help) 3 Updated Dec 13, 2024
  • galore Public

    Gaussian and Lorentzian smearing of simulated spectra

    Python 38 GPL-3.0 12 4 2 Updated Oct 8, 2024
  • aiida-user-addons Public

    Additonal code and plugins for working with AiiDA. VASP workflows for batteries and more.

    Python 2 MIT 1 4 0 Updated Jan 23, 2024
  • surfaxe Public

    Dealing with slabs for first principles calculations of surfaces

    Jupyter Notebook 59 MIT 15 7 1 Updated Sep 17, 2023
  • 2 1 0 0 Updated Jul 17, 2023
  • Jupyter Notebook 1 0 0 0 Updated May 5, 2023