Skip to content

@lrcfmd Leverhulme Research Centre for Functional Materials Design

Change the repository type filter

All

    Repositories list

    46 repositories

    • PICIP

      Public
      Python code for the running, testing and results analysis of PICIP
      Python
      •
      GNU General Public License v3.0
      •0•0•0•0•Updated Apr 15, 2026Apr 15, 2026

    • AEs-for-ranking-phasefield-feasibility

      Public
      Autoencoders for ranking the chemical feasibility of novel phasefields, with respect to the dataset on which the models are trained.
      Python
      •0•0•0•0•Updated Mar 9, 2026Mar 9, 2026

    • FUSE-stable

      Public
      The latest stable release for the crystal structure prediction code FUSE
      Python
      •
      GNU General Public License v3.0
      •1•13•0•0•Updated Oct 28, 2025Oct 28, 2025

    • pigen

      Public
      Python
      •
      MIT License
      •0•5•0•0•Updated Oct 15, 2025Oct 15, 2025

    • PhaseBO

      Public
      Python
      •
      MIT License
      •0•1•0•0•Updated Jul 11, 2025Jul 11, 2025

    • PhaseFieldRanking

      Public
      Unsupervised ranking of the elemental combinations (phase fields) by similarity with the patterns learnt from ICSD
      Python
      •
      MIT License
      •2•9•1•1•Updated Jul 7, 2025Jul 7, 2025

    • macs

      Public
      MACS: Multi-agent Reinforcement Learning for Optimization of Crystal Structures
      Python
      •0•1•0•0•Updated Jun 2, 2025Jun 2, 2025

    • Disorder

      Public
      Disorder classification in crystal structures
      Jupyter Notebook
      •1•2•0•0•Updated Mar 28, 2025Mar 28, 2025

    • Site-Net-DeepInfoMax

      Public
      Implementation of the Deep InfoMax self-supervised learning methodology on top of Site-Net
      Jupyter Notebook
      •0•2•0•0•Updated Mar 23, 2025Mar 23, 2025

    • ElMD

      Public
      The Element Movers Distance for chemical composition similarity
      Python
      •
      GNU General Public License v3.0
      •9•38•0•0•Updated Mar 21, 2025Mar 21, 2025

    • kagome_database

      Public
      Jupyter Notebook
      •0•2•0•0•Updated Mar 19, 2025Mar 19, 2025

    • LEAF

      Public
      Local Environment-based Atomic Features
      Python
      •
      MIT License
      •1•13•0•0•Updated Dec 19, 2024Dec 19, 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 d…
      Python
      •
      GNU General Public License v3.0
      •9•20•1•1•Updated Nov 20, 2024Nov 20, 2024

    • lpoolmat_llms

      Public
      Jupyter Notebook
      •4•0•0•0•Updated Aug 19, 2024Aug 19, 2024

    • veltiCRYS

      Public
      Python
      •
      GNU General Public License v3.0
      •1•5•0•0•Updated Jul 17, 2024Jul 17, 2024

    • HyperConvexHull

      Public
      Computed Phase Diagrams for hyper-dimensional convex hull with Materials Project references
      Python
      •0•0•0•0•Updated Jun 24, 2024Jun 24, 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 s…
      Python
      •
      GNU General Public License v3.0
      •0•0•0•0•Updated Mar 21, 2024Mar 21, 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 Lightnin…
      Python
      •1•9•0•0•Updated Dec 2, 2023Dec 2, 2023

    • LiIonML

      Public
      A collection of notebooks in support of the publication "A Database of Experimentally Measured Lithium Solid Electrolyte Conductivities Evaluated with Machine L…
      Jupyter Notebook
      •4•24•3•0•Updated Oct 24, 2023Oct 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, 2023Sep 28, 2023

    • LMDS_MOF_Porosity_Tool

      Public
      A github containing the code for the MOF porosity prediction tool
      HTML
      •
      BSD 2-Clause "Simplified" License
      •1•0•0•0•Updated Sep 15, 2023Sep 15, 2023

    • LiIonMLWebApp

      Public
      A Flask WebApp demonstrating the code used in the Liverpool Materials Discovery Server
      Python
      •0•0•0•0•Updated Aug 31, 2023Aug 31, 2023

    • MC-EMMA-RL

      Public
      MC-EMMA with RLCSP embedded
      Python
      •
      GNU General Public License v3.0
      •0•0•0•0•Updated Aug 21, 2023Aug 21, 2023

    • rlcsp

      Public
      Reinforcement Learning for Crystal Structure Prediction
      Python
      •
      GNU General Public License v3.0
      •0•0•1•0•Updated Aug 21, 2023Aug 21, 2023

    • FUSE_RL

      Public
      FUSE adapted for Reinforcement Learning embedding
      Python
      •
      GNU General Public License v3.0
      •0•0•0•0•Updated Aug 17, 2023Aug 17, 2023

    • LMDS_example

      Public
      A brief tutorial on using flask to make a web application which can take user input, run a function on it, and return an output.
      Python
      •
      BSD 2-Clause "Simplified" License
      •0•0•0•0•Updated Jul 27, 2023Jul 27, 2023

    • ipcsp

      Public
      Integer Programming encoding for Crystal Structure Prediction with classic and quantum computing bindings
      Python
      •
      MIT License
      •13•48•2•0•Updated May 15, 2023May 15, 2023

    • Isotropy_measurements

      Public
      A git repository containing several tools for measuring the Isotropy of a cluster materials, and a jupyter notebook with an example use
      Jupyter Notebook
      •1•2•0•0•Updated Apr 26, 2023Apr 26, 2023

    • thermal_conductivity_RF

      Public
      Python
      •0•1•0•0•Updated Apr 21, 2023Apr 21, 2023

    • ChemDASH

      Public
      Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments
      Python
      •
      GNU General Public License v3.0
      •9•22•0•0•Updated Apr 19, 2023Apr 19, 2023
    ProTip! When viewing an organization's repositories, you can use the props. filter to filter by custom property.