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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 127 28

  2. PDynA PDynA Public

    Python package to analyse the structural dynamics of perovskites

    Python 46 4

  3. ElementEmbeddings ElementEmbeddings Public

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

    Python 46 4

  4. CarrierCapture.jl CarrierCapture.jl Public

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

    Jupyter Notebook 57 24

  5. Chemeleon-Zoo Chemeleon-Zoo Public

    Menagerie of generative AI models for materials design

    4

  6. MacroDensity MacroDensity Public

    Python package to analyse electron density & electrostatic potential grids

    Python 88 45

Repositories

Showing 10 of 61 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 46 MIT 4 5 2 Updated Nov 24, 2025
  • 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 22 MIT 1 0 0 Updated Nov 18, 2025
  • 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 Nov 13, 2025
  • Chemeleon-Zoo Public

    Menagerie of generative AI models for materials design

    WMD-group/Chemeleon-Zoo’s past year of commit activity
    4 MIT 0 0 0 Updated Nov 11, 2025
  • SMACT Public

    Python package to aid materials design and informatics

    WMD-group/SMACT’s past year of commit activity
    Python 127 MIT 28 1 1 Updated Nov 11, 2025
  • PDynA Public

    Python package to analyse the structural dynamics of perovskites

    WMD-group/PDynA’s past year of commit activity
    Python 46 MIT 4 0 1 Updated Aug 20, 2025
  • PyTASER Public

    Python package to simulate differential absorption spectra of crystals from first principles

    WMD-group/PyTASER’s past year of commit activity
    Python 32 MIT 7 1 0 Updated Aug 5, 2025
  • 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 57 MIT 24 1 0 Updated Aug 2, 2025
  • .github Public
    WMD-group/.github’s past year of commit activity
    0 MIT 0 0 0 Updated Jul 31, 2025
  • Evo-ToT-reasoning-prompts Public Forked from lizhenzhupearl/Evo-ToT-reasoning-prompts

    The guidance of using evolutionary tree-of-thought to guide the scientifc hypotheses generation using various LLMs.

    WMD-group/Evo-ToT-reasoning-prompts’s past year of commit activity
    0 2 0 0 Updated Jun 18, 2025
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