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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

    Python 42 15

  2. ElMD ElMD Public

    The Element Movers Distance for chemical composition similarity

    Python 31 9

  3. ChemDASH ChemDASH Public

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

    Python 22 8

  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 18 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 15 7

  6. cocrystal_design cocrystal_design Public

    A set of tools to rank molecular pairs by their similarity to components of co-crystal reported in the CSD.

    Jupyter Notebook 11 3

Repositories

Showing 10 of 47 repositories
  • kagome_database Public
    lrcfmd/kagome_database’s past year of commit activity
    Jupyter Notebook 0 0 0 0 Updated Dec 13, 2024
  • LEAF Public

    Local Environment-based Atomic Features

    lrcfmd/LEAF’s past year of commit activity
    Python 8 MIT 1 0 0 Updated Dec 4, 2024
  • 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.

    lrcfmd/ICSDClient’s past year of commit activity
    Python 15 GPL-3.0 7 1 1 Updated Nov 20, 2024
  • ElMD Public

    The Element Movers Distance for chemical composition similarity

    lrcfmd/ElMD’s past year of commit activity
    Python 31 GPL-3.0 9 0 0 Updated Oct 25, 2024
  • General-disorder-prediction Public

    This repository contains models used to predict general disorder of compounds (ordered/disordered, binary classification)

    lrcfmd/General-disorder-prediction’s past year of commit activity
    Jupyter Notebook 0 0 0 0 Updated Oct 15, 2024
  • FUSE-stable Public

    The latest stable release for the crystal structure prediction code FUSE

    lrcfmd/FUSE-stable’s past year of commit activity
    Python 10 GPL-3.0 1 0 0 Updated Oct 1, 2024
  • VisualisationsWebApp Public

    A web app for charge constrained visualisations based on Danny's work: https://github.com/lrcfmd/visualisations

    lrcfmd/VisualisationsWebApp’s past year of commit activity
    Python 0 BSD-2-Clause 0 0 0 Updated Sep 19, 2024
  • Site-Net-DeepInfoMax Public

    Implementation of the Deep InfoMax self-supervised learning methodology on top of Site-Net

    lrcfmd/Site-Net-DeepInfoMax’s past year of commit activity
    Jupyter Notebook 0 0 0 0 Updated Sep 11, 2024
  • Element-disorder-prediction Public

    This repository contains models predicting whether each element in the composition formula is ordered/both oredered and disordered/disordered

    lrcfmd/Element-disorder-prediction’s past year of commit activity
    Python 0 1 0 0 Updated Aug 29, 2024
  • Disorder-type-prediction Public

    This repository contains models to predict the compound disorder type

    lrcfmd/Disorder-type-prediction’s past year of commit activity
    Jupyter Notebook 0 1 0 0 Updated Aug 29, 2024
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