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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

Popular repositories

  1. ipcsp ipcsp Public

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

    Python 36 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 12 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 38 repositories
  • LEAF Public

    Local Environment-based Atomic Features

    Python 0 0 0 0 Updated May 1, 2024
  • VisualisationsWebApp Public

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

    Python 0 BSD-2-Clause 0 0 0 Updated Apr 11, 2024
  • FUSE-stable Public

    The latest stable release for the crystal structure prediction code FUSE

    Python 8 GPL-3.0 0 0 0 Updated Apr 5, 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

    Python 0 GPL-3.0 0 0 0 Updated Mar 21, 2024
  • ElMD Public

    The Element Movers Distance for chemical composition similarity

    Python 29 GPL-3.0 8 0 0 Updated Mar 15, 2024
  • veltiCRYS Public
    Cython 4 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

    Python 6 0 0 0 Updated Dec 2, 2023
  • PhaseFieldRanking Public

    Unsupervised ranking of the elemental combinations (phase fields) by similarity with the patterns learnt from ICSD

    Python 8 MIT 3 1 1 Updated Nov 8, 2023
  • 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 12 2 3 0 Updated Oct 24, 2023
  • LMDS_heat_capacity_modelling Public

    A git repository for the heat capacity modelling app on the LMDS

    Python 0 0 0 0 Updated Sep 28, 2023
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