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@SMTG-Bham

Scanlon Materials Theory Group

Pinned

  1. sumo sumo Public

    Heavyweight plotting tools for ab initio calculations

    Python 188 78

  2. ShakeNBreak ShakeNBreak Public

    Defect structure-searching employing chemically-guided bond distortions

    Python 76 16

  3. doped 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 124 32

  4. ThermoParser ThermoParser Public

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

    Python 41 14

  5. easyunfold easyunfold Public

    Band structure unfolding made easy!

    Python 42 11

  6. galore galore Public

    Gaussian and Lorentzian smearing of simulated spectra

    Python 34 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.

    SMTG-Bham/doped’s past year of commit activity
    Python 124 MIT 32 1 2 Updated Aug 20, 2024
  • ShakeNBreak Public

    Defect structure-searching employing chemically-guided bond distortions

    SMTG-Bham/ShakeNBreak’s past year of commit activity
    Python 76 MIT 16 0 0 Updated Aug 17, 2024
  • ThermoParser Public

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

    SMTG-Bham/ThermoParser’s past year of commit activity
    Python 41 AGPL-3.0 14 1 0 Updated Aug 2, 2024
  • easyunfold Public

    Band structure unfolding made easy!

    SMTG-Bham/easyunfold’s past year of commit activity
    Python 42 MIT 11 2 0 Updated Jul 10, 2024
  • sumo Public

    Heavyweight plotting tools for ab initio calculations

    SMTG-Bham/sumo’s past year of commit activity
    Python 188 MIT 78 51 (1 issue needs help) 4 Updated Jun 25, 2024
  • aiida-user-addons Public

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

    SMTG-Bham/aiida-user-addons’s past year of commit activity
    Python 2 MIT 1 4 0 Updated Jan 23, 2024
  • surfaxe Public

    Dealing with slabs for first principles calculations of surfaces

    SMTG-Bham/surfaxe’s past year of commit activity
    Jupyter Notebook 50 MIT 14 5 0 Updated Sep 17, 2023
  • galore Public

    Gaussian and Lorentzian smearing of simulated spectra

    SMTG-Bham/galore’s past year of commit activity
    Python 34 GPL-3.0 12 6 2 Updated Sep 17, 2023
  • High_throughput_search_ABN3 Public
    SMTG-Bham/High_throughput_search_ABN3’s past year of commit activity
    2 1 0 0 Updated Jul 17, 2023
  • config-coord-plots Public
    SMTG-Bham/config-coord-plots’s past year of commit activity
    Jupyter Notebook 1 0 0 0 Updated May 5, 2023
View all repositories

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