10000 Leverhulme Research Centre for Functional Materials Design · GitHub
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@lrcfmd

Leverhulme Research Centre for Functional Materials Design

Code hosted here has been developed by researchers working with the LRC, hosted at the University of Liverpool

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  1. ipcsp ipcsp Public

    Integer Programming encoding for Crystal Structure Prediction with classic and quantum computing bindings

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  2. ElMD ElMD Public

    The Element Movers Distance for chemical composition similarity

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  3. ChemDASH ChemDASH Public

    Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments

    Python 22 9

  4. LiIonML LiIonML Public

    A collection of notebooks in support of the publication "A Database of Experimentally Measured Lithium Solid Electrolyte Conductivities Evaluated with Machine Learning"

    Jupyter Notebook 22 4

  5. ICSDClient ICSDClient Public

    A python library for accessing the ICSD API Client. Under no affiliation with Fitz-Karlsruhe, please see https://icsd.fiz-karlsruhe.de/index.xhtml for further details.

    Python 19 8

  6. LEAF LEAF Public

    Local Environment-based Atomic Features

    Python 13 1

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