Skip to content
@WMD-group

Materials Design Group

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

Pinned Loading

  1. SMACT SMACT Public

    Python package to aid materials design and informatics

    Python 128 28

  2. Chemeleon-Zoo Chemeleon-Zoo Public

    Menagerie of generative AI models for materials design

    8

  3. ElementEmbeddings ElementEmbeddings Public

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

    Python 48 4

  4. xtalmet xtalmet Public

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

    Python 23 1

  5. PDynA PDynA Public

    Python package to analyse the structural dynamics of perovskites

    Python 48 5

  6. CarrierCapture.jl CarrierCapture.jl Public

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

    Jupyter Notebook 56 24

Repositories

Showing 10 of 62 repositories
  • 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 Jan 22, 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 48 MIT 4 5 2 Updated Jan 20, 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 24 1 0 Updated Jan 17, 2026
  • SMACT Public

    Python package to aid materials design and informatics

    WMD-group/SMACT’s past year of commit activity
    Python 128 MIT 28 1 10 Updated Jan 16, 2026
  • PDynA Public

    Python package to analyse the structural dynamics of perovskites

    WMD-group/PDynA’s past year of commit activity
    Python 48 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 11, 2026
  • BTW-FF Public

    A forcefield to describe the structures and properties of metal-organic frameworks

    WMD-group/BTW-FF’s past year of commit activity
    Jupyter Notebook 8 GPL-2.0 4 0 0 Updated Jan 9, 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 23 MIT 1 0 0 Updated Jan 2, 2026
  • PyTASER Public

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

    WMD-group/PyTASER’s past year of commit activity
    Python 33 MIT 7 1 0 Updated Dec 21, 2025
  • PlatonicRep Public
    WMD-group/PlatonicRep’s past year of commit activity
    Python 2 MIT 0 0 0 Updated Dec 18, 2025
View all repositories

Most used topics

Loading…