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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 38 14

  2. ElMD ElMD Public

    The Element Movers Distance for chemical composition similarity

    Python 29 8

  3. ChemDASH ChemDASH Public

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

    Python 21 8

  4. 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 13 6

  5. 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 13 2

  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 41 repositories
  • 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 Jun 24, 2024
  • HyperConvexHull Public

    Computed Phase Diagrams for hyper-dimensional convex hull with Materials Project references

    lrcfmd/HyperConvexHull’s past year of commit activity
    Python 0 0 0 0 Updated Jun 24, 2024
  • MPDS_API Public

    Scripts for MPDS API

    lrcfmd/MPDS_API’s past year of commit activity
    Python 0 0 0 0 Updated Jun 24, 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 Jun 19, 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 8 GPL-3.0 0 0 0 Updated May 31, 2024
  • LEAF Public

    Local Environment-based Atomic Features

    lrcfmd/LEAF’s past year of commit activity
    Python 0 0 0 0 Updated May 1, 2024
  • ElMTree Public

    An implementation of the list of clusters data structure in python to index materials datasets with respect to the Element Movers Distance for fast similarity searches. This includes a simple Flask application for hosting a live interface

    lrcfmd/ElMTree’s past year of commit activity
    Python 0 GPL-3.0 0 0 0 Updated Mar 21, 2024
  • ElMD Public

    The Element Movers Distance for chemical composition similarity

    lrcfmd/ElMD’s past year of commit activity
    Python 29 GPL-3.0 8 0 0 Updated Mar 15, 2024
  • veltiCRYS Public
    lrcfmd/veltiCRYS’s past year of commit activity
    Cython 5 GPL-3.0 1 0 0 Updated Feb 8, 2024
  • Site-Net Public

    Implementation of "Site-Net: Using global self-attention and real-space supercells to capture long-range interactions in crystal structures" in PyTorch Lightning

    lrcfmd/Site-Net’s past year of commit activity
    Python 6 0 0 0 Updated Dec 2, 2023
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