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@WMD-group

Materials Design Group

Research group in computational chemistry & physics led by @aronwalsh at @ImperialCollegeLondon
README.md

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  1. SMACT SMACT Public

    Python package to aid materials design and informatics

    Python 129 29

  2. Chemeleon-Zoo Chemeleon-Zoo Public

    Menagerie of generative AI models for materials design

    9

  3. ElementEmbeddings ElementEmbeddings Public

    Python package to interact with high-dimensional representations of the chemical elements

    Python 50 4

  4. xtalmet xtalmet Public

    Python package containing a variety of distance functions for crystals, as well as evaluation metrics for crystal generation.

    Python 24 1

  5. PDynA PDynA Public

    Python package to analyse the structural dynamics of perovskites

    Python 49 5

  6. CarrierCapture.jl CarrierCapture.jl Public

    Julia package to compute trap-assisted electron and hole capture in semiconductors

    Jupyter Notebook 56 26

Repositories

Showing 10 of 64 repositories
  • SMACT Public

    Python package to aid materials design and informatics

    WMD-group/SMACT’s past year of commit activity
    Python 129 MIT 29 0 0 Updated Mar 5, 2026
  • WMD-group.github.io Public

    Research group website

    WMD-group/WMD-group.github.io’s past year of commit activity
    Ruby 8 2 0 0 Updated Mar 2, 2026
  • xtalmet Public

    Python package containing a variety of distance functions for crystals, as well as evaluation metrics for crystal generation.

    WMD-group/xtalmet’s past year of commit activity
    Python 24 MIT 1 0 0 Updated Mar 1, 2026
  • CarrierCapture.py Public

    Python package to compute trap-assisted electron and hole capture in semiconductors

    WMD-group/CarrierCapture.py’s past year of commit activity
    Python 3 MIT 0 0 0 Updated Feb 27, 2026
  • ElementEmbeddings Public

    Python package to interact with high-dimensional representations of the chemical elements

    WMD-group/ElementEmbeddings’s past year of commit activity
    Python 50 MIT 4 5 2 Updated Feb 23, 2026
  • CrystalSpace Public

    Dash app to explore crystal chemical space

    WMD-group/CrystalSpace’s past year of commit activity
    Python 6 MIT 1 0 0 Updated Feb 14, 2026
  • Spinel-chemical-space Public

    Data-driven exploration of AB2X4 (X=O, S, Se, Te) spinel chemical space

    WMD-group/Spinel-chemical-space’s past year of commit activity
    Jupyter Notebook 0 MIT 0 0 0 Updated Feb 3, 2026
  • CarrierCapture.jl Public

    Julia package to compute trap-assisted electron and hole capture in semiconductors

    WMD-group/CarrierCapture.jl’s past year of commit activity
    Jupyter Notebook 56 MIT 26 1 0 Updated Jan 17, 2026
  • PDynA Public

    Python package to analyse the structural dynamics of perovskites

    WMD-group/PDynA’s past year of commit activity
    Python 49 MIT 5 0 1 Updated Jan 14, 2026
  • MacroDensity Public

    Python package to analyse electron density & electrostatic potential grids

    WMD-group/MacroDensity’s past year of commit activity
    Python 89 MIT 44 0 1 Updated Jan 10, 2026
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