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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 Public

    Python package to aid materials design and informatics

    Python 107 26

  2. PDynA Public

    Python package to analyse the structural dynamics of perovskites

    Python 41 3

  3. ElementEmbeddings Public

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

    Python 41 4

  4. CarrierCapture.jl Public

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

    Jupyter Notebook 56 24

  5. MacroDensity Public

    Python package to analyse electron density & electrostatic potential grids

    Python 87 45

  6. PyTASER Public

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

    Python 30 6

Repositories

Showing 10 of 58 repositories
  • ElementEmbeddings Public

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

    Python 41 MIT 4 5 2 Updated Apr 21, 2025
  • WMD-group.github.io Public

    Group website

    Ruby 8 2 0 0 Updated Apr 8, 2025
  • SMACT Public

    Python package to aid materials design and informatics

    Python 107 MIT 26 3 1 Updated Apr 7, 2025
  • CarrierCapture.jl Public

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

    Jupyter Notebook 56 MIT 24 1 0 Updated Mar 28, 2025
  • PyTASER Public

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

    Python 30 MIT 6 1 0 Updated Mar 25, 2025
  • TrapLimitedConversion Public

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

    Python 6 MIT 2 5 0 Updated Feb 22, 2025
  • BTW-FF Public

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

    Fortran 8 GPL-2.0 5 0 0 Updated Feb 18, 2025
  • PDynA Public

    Python package to analyse the structural dynamics of perovskites

    Python 41 MIT 3 0 1 Updated Dec 13, 2024
  • skipspecies Public Forked from lantunes/skipatom

    Distributed representations of ions, inspired by SkipAtom and Skip-Gram

    Python 5 MIT 5 0 0 Updated Aug 9, 2024
  • CrystalSpace Public

    Dash app to explore crystal chemical space

    Python 6 MIT 1 0 0 Updated Apr 16, 2024
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