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    39 repositories

    • PPP.jl

      Public
      Pariser–Parr–Pople Method, currently Hartree-Fock SCF, and hopefully CIS(D) and beyond!
      Julia
      •
      MIT License
      •0•0•0•2•Updated Nov 25, 2024Nov 25, 2024

    • MembraneElectrostatics.jl

      Public
      Coarse-grain MD not fast enough? Try some Cahill inspired MembraneElectrostatics!
      Julia
      •
      MIT License
      •0•0•0•0•Updated Nov 24, 2024Nov 24, 2024

    • RadicalMobility

      Public
      Python
      •0•0•0•0•Updated Nov 21, 2024Nov 21, 2024

    • Nornour

      Public
      An open-source project in computational modelling and design of antimicrobrial and anticancer peptides.
      Shell
      •0•0•3•0•Updated Nov 21, 2024Nov 21, 2024

    • Astowell.jl

      Public
      Fractal fermion nodes
      Julia
      •
      MIT License
      •0•2•0•0•Updated Nov 19, 2024Nov 19, 2024

    • Frost-group.github.io

      Public
      Frost-group website; based on alshedivat / al-folio Jekyll theme
      HTML
      •
      MIT License
      •11k•0•0•0•Updated Nov 17, 2024Nov 17, 2024

    • xtb

      Public
      Semiempirical Extended Tight-Binding Program Package
      Fortran
      •
      GNU Lesser General Public License v3.0
      •148•0•0•0•Updated Nov 15, 2024Nov 15, 2024

    • ComputationalSolidStatePhysics

      Public
      Lecture notes & interactive notebooks for computational solid state physics MRes lectures
      TeX
      •0•0•0•0•Updated Nov 13, 2024Nov 13, 2024

    • PolaronMobility.jl

      Public
      Feynman's variational path-integral model for the Fröhlich polaron. Calculates temperature dependent polaron mobilities, and other polaron observables.
      physicspath-integralmobilitypolaronssolid-state
      Jupyter Notebook
      •
      MIT License
      •8•26•4•0•Updated Nov 13, 2024Nov 13, 2024

    • GPFC.jl

      Public
      Julia
      •
      MIT License
      •0•3•2•10•Updated Sep 25, 2024Sep 25, 2024

    • pathintegraldynamics

      Public
      Jupyter Notebook
      •0•1•0•0•Updated Sep 25, 2024Sep 25, 2024

    • 2024-OpenSourceAntibiotics

      Public
      Developing a computational approach for open source antibiotic design with machine learning force fields
      0•0•0•0•Updated Jul 10, 2024Jul 10, 2024

    • hpc-bin

      Public
      Jarv's files from the HPC ~/bin
      pbselectronic-structureshellhpc
      Shell
      •0•5•0•0•Updated May 14, 2024May 14, 2024

    • ml4qm

      Public
      Machine learning 4 quantum matter conference pages
      HTML
      •
      GNU General Public License v3.0
      •0•0•0•0•Updated May 1, 2024May 1, 2024

    • PolaronQMC.jl

      Public
      Pigs might just fly.
      quantum-mechanicspath-integralpimcpigs
      Julia
      •0•6•0•0•Updated Feb 17, 2024Feb 17, 2024

    • HighThroughputPolarons

      Public
      High throughput polarons with the Feynman variational approach
      Python
      •0•1•0•0•Updated Jan 9, 2024Jan 9, 2024

    • HighThroughputNFAs

      Public
      High throughput studies of NFA (Non fullerene acceptors) for organic photovoltaic and upconversion
      Python
      •0•1•0•0•Updated Nov 30, 2023Nov 30, 2023

    • ConjugatedEspaloma

      Public
      you wait long enough and some drug-design samaritan will do it for you
      Python
      •0•0•0•0•Updated Nov 30, 2023Nov 30, 2023

    • QuantumDynamics.jl

      Public
      Bose / Makri / Kundu open quantum system dynamics with real-time path integrals
      Julia
      •
      MIT License
      •7•0•0•1•Updated Nov 21, 2023Nov 21, 2023

    • LeadCopperApatite

      Public
      Modelling the new Lead-Copper apatite proposed room temperature supeconductor
      Python
      •0•31•0•0•Updated Aug 8, 2023Aug 8, 2023

    • The-Oracle-of-Zotero

      Public
      LLM Chain querying a scientific Zotero library, with citations
      Python
      •
      Apache License 2.0
      •620•414•0•0•Updated Aug 4, 2023Aug 4, 2023

    • PaperOracle.jl

      Public
      Scientific paper LLM enquirer; a (Julia) work in progress
      Julia
      •
      MIT License
      •0•1•0•0•Updated Aug 3, 2023Aug 3, 2023

    • SMASH.jl

      Public
      First there was POTATO; now we have reconstituted SMASH
      Jupyter Notebook
      •
      MIT License
      •3•0•0•3•Updated Aug 2, 2023Aug 2, 2023

    • PolaronDoubleTimePIMC.jl

      Public
      Implementing the Imaginary and Real time path integral Monte Carlo method developed by Miladić and Vukmirović
      Julia
      •
      MIT License
      •0•1•0•0•Updated Jul 13, 2023Jul 13, 2023

    • PATHSUM-examples

      Public
      Implementing published examples for the Makri group PATHSUM code
      Julia
      •0•0•0•0•Updated Jul 12, 2023Jul 12, 2023

    • Tethys.jl

      Public
      Diagrammatic Monte-Carlo (DiagMC) calculation of Frohlich polarons. A WIP.
      Julia
      •
      MIT License
      •0•8•0•0•Updated Jun 9, 2023Jun 9, 2023

    • momentGW

      Public
      Python
      •4•0•0•0•Updated Mar 5, 2023Mar 5, 2023

    • MolGN.jl

      Public
      Molecular Graph Networks - a work in progress
      Julia
      •
      MIT License
      •0•2•0•5•Updated Oct 14, 2022Oct 14, 2022

    • tbhcnn

      Public
      Prototype code of the tight-binding hamiltonian construction neural network model. Check the example_basic_method.py to construct a TB model for the InSe nanoribbon; Check the example_variation_one.py to optimize a given Wannier TB model for 2-D black phosphorus.
      Python
      •12•0•0•0•Updated May 5, 2022May 5, 2022

    • build-instructions

      Public
      Contains build scripts and instructions for software on a variety of UK HPC resources
      Shell
      •
      GNU General Public License v3.0
      •66•0•0•0•Updated Feb 22, 2022Feb 22, 2022