Repositories list

• 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

  •3•8•1•1•Updated Jul 7, 2025Jul 7, 2025

• Disorder

  Public
  Disorder classification in crystal structures

  Jupyter Notebook

  •0•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•1•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•35•0•0•Updated Mar 21, 2025Mar 21, 2025

• kagome_database

  Public
  Jupyter Notebook

  •0•1•0•0•Updated Mar 19, 2025Mar 19, 2025

• FUSE-stable

  Public
  The latest stable release for the crystal structure prediction code FUSE

  Python

  •

  GNU General Public License v3.0

  •2•12•0•0•Updated Jan 29, 2025Jan 29, 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 details.

  Python

  •

  GNU General Public License v3.0

  •8•19•1•1•Updated Nov 20, 2024Nov 20, 2024

• lpoolmat_llms

  Public
  Jupyter Notebook

  •3•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 searches. This includes a simple Flask application for hosting a live interface

  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 Lightning

  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 Learning"

  Jupyter Notebook

  •4•22•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

  •14•50•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

• LMDS_MOF_Synthesizability

  Public
  A github containing the code for the MOF synthesizability prediction tool

  Jupyter Notebook

  •

  BSD 2-Clause "Simplified" License

  •1•0•0•0•Updated Feb 24, 2023Feb 24, 2023

• LMDS_helper_scripts

  Public
  This repository contains short shell scripts to help set up simple web apps such as those hosted on the Liverpool Materials Discovery Server

  Shell

  •

  BSD 2-Clause "Simplified" License

  •1•0•0•0•Updated Feb 23, 2023Feb 23, 2023

• MC-EMMA-stable

  Public
  Latest stable release of the MC-EMMA crystal structure prediction code

  Python

  •

  GNU General Public License v3.0

  •1•1•0•0•Updated Feb 23, 2023Feb 23, 2023

• PhaseSelect

  Public
  Python

  •

  BSD 3-Clause "New" or "Revised" License

  •0•6•0•0•Updated Dec 20, 2022Dec 20, 2022