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    63 repositories

    • Spinel-chemical-space

      Public
      Data-driven exploration of AB2X4 (X=O, S, Se, Te) spinel chemical space
      Jupyter Notebook
      •
      MIT License
      •0•0•0•0•Updated Feb 3, 2026Feb 3, 2026

    • SMACT

      Public
      Python package to aid materials design and informatics
      pythonmachine-learningcomputational-chemistrymaterials-sciencematerials-informaticsmaterials-screeningmaterials-design
      Python
      •
      MIT License
      •28•128•1•11•Updated Feb 2, 2026Feb 2, 2026

    • WMD-group.github.io

      Public
      Research group website
      Ruby
      •2•8•0•0•Updated Feb 2, 2026Feb 2, 2026

    • ElementEmbeddings

      Public
      Python package to interact with high-dimensional representations of the chemical elements
      pythonmachine-learningcomputational-chemistrymaterials-design
      Python
      •
      MIT License
      •4•49•5•2•Updated Jan 26, 2026Jan 26, 2026

    • CarrierCapture.jl

      Public
      Julia package to compute trap-assisted electron and hole capture in semiconductors
      defectselectronic-structuresemiconductorssolar-cellsmaterials-design
      Jupyter Notebook
      •
      MIT License
      •26•56•1•0•Updated Jan 17, 2026Jan 17, 2026

    • PDynA

      Public
      Python package to analyse the structural dynamics of perovskites
      pythonmachine-learningcomputational-chemistrymaterials-sciencematerials-informaticsperovskites
      Python
      •
      MIT License
      •5•48•0•1•Updated Jan 14, 2026Jan 14, 2026

    • MacroDensity

      Public
      Python package to analyse electron density & electrostatic potential grids
      vaspdensity-functional-theorysemiconductor-physicselectrostatic-potentialionisation-potentialworkfunctioncharge-density
      Python
      •
      MIT License
      •44•89•0•1•Updated Jan 10, 2026Jan 10, 2026

    • BTW-FF

      Public
      A forcefield to describe the structures and properties of metal-organic frameworks
      Jupyter Notebook
      •
      GNU General Public License v2.0
      •4•8•0•0•Updated Jan 9, 2026Jan 9, 2026

    • xtalmet

      Public
      Python package containing a variety of distance functions for crystals, as well as evaluation metrics for crystal generation.
      Python
      •
      MIT License
      •1•23•0•0•Updated Jan 2, 2026Jan 2, 2026

    • PyTASER

      Public
      Python package to simulate differential absorption spectra of crystals from first principles
      computational-chemistrysemiconductor-physicsmaterials-sciencespectroscopysolar-fuel
      Python
      •
      MIT License
      •8•33•1•0•Updated Dec 21, 2025Dec 21, 2025

    • PlatonicRep

      Public
      Python
      •
      MIT License
      •0•2•0•0•Updated Dec 18, 2025Dec 18, 2025

    • Chemeleon-Zoo

      Public
      Menagerie of generative AI models for materials design
      MIT License
      •0•9•0•0•Updated Nov 11, 2025Nov 11, 2025

    • .github

      Public
      MIT License
      •0•0•0•0•Updated Jul 31, 2025Jul 31, 2025

    • Evo-ToT-reasoning-prompts

      Public
      The guidance of using evolutionary tree-of-thought to guide the scientifc hypotheses generation using various LLMs.
      1•0•0•0•Updated Jun 18, 2025Jun 18, 2025

    • TrapLimitedConversion

      Public
      Computing solar energy conversion limits using the Trap Limited Conversion (TLC) metric
      density-functional-theorydefectssolar-cellsmaterials-designcarrier-capture
      Python
      •
      MIT License
      •2•6•5•0•Updated Feb 22, 2025Feb 22, 2025

    • skipspecies

      Public
      Distributed representations of ions, inspired by SkipAtom and Skip-Gram
      machine-learningmaterials-informaticsmaterials-modelling
      Python
      •
      MIT License
      •4•5•0•0•Updated Aug 9, 2024Aug 9, 2024

    • CrystalSpace

      Public
      Dash app to explore crystal chemical space
      Python
      •
      MIT License
      •1•6•0•0•Updated Apr 16, 2024Apr 16, 2024

    • polyhedron_distortion

      Public
      Python
      •
      MIT License
      •5•1•0•0•Updated Nov 18, 2023Nov 18, 2023

    • MLFF

      Public
      A collection of files related to machine learning force fields
      MIT License
      •8•22•0•0•Updated Oct 25, 2023Oct 25, 2023

    • phononDB

      Public
      Phonon calculations scraped from http://phonondb.mtl.kyoto-u.ac.jp/
      Python
      •3•8•0•0•Updated Sep 4, 2023Sep 4, 2023

    • polytype

      Public
      A set of tools and structures for modelling perovskite polytypes
      defectsmaterials-scienceperovskitepolytypestacking-fault
      Jupyter Notebook
      •
      MIT License
      •4•12•0•0•Updated Jun 18, 2023Jun 18, 2023

    • ChalcogenideGrowth

      Public
      Thermodynamic modelling of chalcogenides phase equilibria
      Jupyter Notebook
      •
      GNU General Public License v3.0
      •7•0•0•0•Updated Apr 3, 2023Apr 3, 2023

    • kgrid

      Public
      Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations
      Python
      •
      Other
      •11•23•2•0•Updated Nov 8, 2022Nov 8, 2022

    • unlockNN

      Public
      A Python package for adding uncertainties to neural network models of chemical systems.
      PureBasic
      •
      MIT License
      •7•2•0•0•Updated Jul 5, 2022Jul 5, 2022

    • Dielectric_ML

      Public
      Supplementary data for: "Modelling the dielectric constants of crystals using machine learning"
      Jupyter Notebook
      •
      MIT License
      •5•8•0•0•Updated Feb 7, 2022Feb 7, 2022

    • tutorials

      Public
      Jupyter Notebook
      •2•1•0•0•Updated Jan 14, 2022Jan 14, 2022

    • effmass

      Public
      Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.
      Jupyter Notebook
      •
      MIT License
      •42•3•0•0•Updated Aug 13, 2021Aug 13, 2021

    • SCPC-Method

      Public
      14•0•0•0•Updated Mar 1, 2021Mar 1, 2021

    • VMOF

      Public
      A general forcefield for phonon properties of metal-organic frameworks
      GNU General Public License v3.0
      •0•13•0•0•Updated Sep 13, 2020Sep 13, 2020

    • Phonons

      Public
      A collection of structures, force constants and phonon data obtained from first-principles calculations
      Jupyter Notebook
      •25•41•0•0•Updated Sep 13, 2020Sep 13, 2020