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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 141 32

  2. Chemeleon-Zoo Chemeleon-Zoo Public

    Menagerie of generative AI models for materials design

    13

  3. ElementEmbeddings ElementEmbeddings Public

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

    Python 52 5

  4. xtalmet xtalmet Public

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

    Python 32 1

  5. PDynA PDynA Public

    Python package to analyse the structural dynamics of perovskites

    Python 57 6

  6. CarrierCapture.jl CarrierCapture.jl Public

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

    Jupyter Notebook 58 26

Repositories

Showing 10 of 65 repositories
  • ElementEmbeddings Public

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

    WMD-group/ElementEmbeddings's past year of commit activity
    Python 52 MIT 5 1 2 Updated Aug 1, 2026
  • SMACT Public

    Python package to aid materials design and informatics

    WMD-group/SMACT's past year of commit activity
    Python 141 MIT 32 0 0 Updated Jul 28, 2026
  • PDynA Public

    Python package to analyse the structural dynamics of perovskites

    WMD-group/PDynA's past year of commit activity
    Python 57 MIT 6 0 1 Updated Jul 20, 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 2 Updated Jul 16, 2026
  • xtaledit Public

    Python package for elemental-substitution-based analysis of structural novelty in AI-generated crystals.

    WMD-group/xtaledit's past year of commit activity
    Jupyter Notebook 0 0 0 0 Updated Jun 22, 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 32 MIT 1 0 0 Updated Jun 22, 2026
  • TrapLimitedConversion Public

    Computing solar energy conversion limits using the Trap Limited Conversion (TLC) metric

    WMD-group/TrapLimitedConversion's past year of commit activity
    Python 6 MIT 2 5 0 Updated Jun 17, 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 1 1 Updated Apr 23, 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 58 MIT 26 1 1 Updated Apr 23, 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 3 MIT 0 0 0 Updated Apr 16, 2026
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