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Materials Design Group

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

247 followers
London
https://wmd-group.github.io

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🤖✖️💎✖️🧑‍🔬

An academic research group based in the Department of Materials at Imperial College London.

We are members of:

AIchemy Hub
Henry Royce Institute
Thomas Young Centre

Our focus is data-driven materials design and optimisation for renewable energy applications using open-source tools.

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SMACTSMACTPublic
Python package to aid materials design and informatics
Python 141 32
Chemeleon-ZooChemeleon-ZooPublic
Menagerie of generative AI models for materials design
14
ElementEmbeddingsElementEmbeddingsPublic
Python package to interact with high-dimensional representations of the chemical elements
Python 52 5
xtalmetxtalmetPublic
Python package containing a variety of distance functions for crystals, as well as evaluation metrics for crystal generation.
Python 32 1
PDynAPDynAPublic
Python package to analyse the structural dynamics of perovskites
Python 57 6
CarrierCapture.jlCarrierCapture.jlPublic
Julia package to compute trap-assisted electron and hole capture in semiconductors
Jupyter Notebook 58 26

Repositories

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Showing 10 of 65 repositories

WMD-group.github.io Public
Research group website
WMD-group/WMD-group.github.io's past year of commit activity
Ruby 9 2 0 0 Updated Aug 21, 2026
SMACT Public
Python package to aid materials design and informatics
WMD-group/SMACT's past year of commit activity
Python 141MIT 32 2 1 Updated Aug 20, 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 Aug 15, 2026
PDynA Public
Python package to analyse the structural dynamics of perovskites
WMD-group/PDynA's past year of commit activity
Python 57MIT 6 0 1 Updated Aug 15, 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 52MIT 5 0 0 Updated Aug 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 32MIT 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 6MIT 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 3MIT 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 58MIT 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 3MIT 0 0 0 Updated Apr 16, 2026

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