An academic research group based in the Department of Materials at Imperial College London.
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Our focus is data-driven materials design and optimisation for renewable energy applications using open-source tools.
Materials Design Group
Research group in computational chemistry & physics led by @aronwalsh at @ImperialCollegeLondon
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Repositories
Showing 10 of 65 repositories
- ElementEmbeddings Public
Python package to interact with high-dimensional representations of the chemical elements
- xtaledit Public
Python package for elemental-substitution-based analysis of structural novelty in AI-generated crystals.
- xtalmet Public
Python package containing a variety of distance functions for crystals, as well as evaluation metrics for crystal generation.
- TrapLimitedConversion Public
Computing solar energy conversion limits using the Trap Limited Conversion (TLC) metric
- CarrierCapture.py Public
Python package to compute trap-assisted electron and hole capture in semiconductors
- CarrierCapture.jl Public
Julia package to compute trap-assisted electron and hole capture in semiconductors
- Spinel-chemical-space Public
Data-driven exploration of AB2X4 (X=O, S, Se, Te) spinel chemical space
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