Skip to content

@Frost-group Frost research group

Change the repository type filter

All

    Repositories list

    51 repositories

    • Nornour

      Public
      An open-source project in computational modelling and design of antimicrobrial and anticancer peptides.
      Python
      •1•0•2•1•Updated Feb 19, 2026Feb 19, 2026

    • Raven.jl

      Public
      Raven.jl: Small polaron mobility by hopping. (A work in progress.)
      Jupyter Notebook
      •
      MIT License
      •0•0•1•0•Updated Feb 18, 2026Feb 18, 2026

    • Astowell.jl

      Public
      Fractal fermion nodes
      Julia
      •
      MIT License
      •0•3•0•1•Updated Feb 18, 2026Feb 18, 2026

    • ZagHop

      Public
      Trajectory surface hopping code
      Fortran
      •
      MIT License
      •2•0•0•0•Updated Feb 11, 2026Feb 11, 2026

    • Janus.jl

      Public
      Janus.jl is a simple Doorway-Window implementation, physics based on WaveMixings.jl
      Julia
      •
      MIT License
      •0•0•0•0•Updated Feb 11, 2026Feb 11, 2026

    • PPP.jl

      Public
      Pariser–Parr–Pople Method, currently Hartree-Fock SCF, and hopefully CIS(D) and beyond!
      Julia
      •
      MIT License
      •0•0•0•3•Updated Feb 3, 2026Feb 3, 2026

    • MembraneMD

      Public
      Atomistic MD on membranes to extract slab-dielectric models for electrostatic modelling
      Shell
      •0•0•0•0•Updated Jan 30, 2026Jan 30, 2026

    • hpc-bin

      Public
      Jarv's files from the HPC ~/bin
      shellhpcpbselectronic-structure
      Shell
      •0•5•0•0•Updated Jan 24, 2026Jan 24, 2026

    • 2026-AiChemistry

      Public
      Shell
      •0•0•0•0•Updated Jan 20, 2026Jan 20, 2026

    • pathintegraldynamics

      Public
      Jupyter Notebook
      •0•1•0•0•Updated Jan 16, 2026Jan 16, 2026

    • ACE-TransferInts.jl

      Public
      Creating ML models for Transfer Integrals with the ACE basis
      Julia
      •
      MIT License
      •0•0•0•21•Updated Dec 12, 2025Dec 12, 2025

    • Frost-group.github.io

      Public
      Frost-group website; based on alshedivat / al-folio Jekyll theme
      HTML
      •
      MIT License
      •13k•0•0•0•Updated Dec 4, 2025Dec 4, 2025

    • IonMobility.jl

      Public
      Ion mobility with the Feynman Variational Approximation / Chakraborty approach
      Julia
      •
      MIT License
      •0•0•0•1•Updated Dec 1, 2025Dec 1, 2025

    • MembraneElectrostatics.jl

      Public
      Coarse-grain MD not fast enough? Try some Cahill inspired MembraneElectrostatics!
      Julia
      •
      MIT License
      •0•2•0•0•Updated Nov 26, 2025Nov 26, 2025

    • GBGA.jl

      Public
      A work in progress. Graph Based Genetic Algorithm in Julia via MolecularGraph.jl
      Julia
      •0•2•0•0•Updated Nov 25, 2025Nov 25, 2025

    • Mouls.jl

      Public
      Brain-dead prediction of peptide synthesis
      Julia
      •0•0•0•0•Updated Nov 10, 2025Nov 10, 2025

    • Zaanen_Kruger_CNF.jl

      Public
      Julia
      •0•0•0•0•Updated Nov 2, 2025Nov 2, 2025

    • GPFC.jl

      Public
      Julia
      •
      MIT License
      •0•4•2•10•Updated Sep 22, 2025Sep 22, 2025

    • 2025-Matt-UROP-mlcolvar

      Public
      Jupyter Notebook
      •1•0•0•0•Updated Aug 27, 2025Aug 27, 2025

    • FrostMolecularStructures

      Public
      A repo for Gaussian generated QC structures for future calculations.
      Awk
      •0•0•0•0•Updated Aug 1, 2025Aug 1, 2025

    • 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
      •10•32•5•0•Updated Jun 12, 2025Jun 12, 2025

    • RadicalMobility

      Public
      Jupyter Notebook
      •0•0•0•0•Updated Apr 29, 2025Apr 29, 2025

    • xtb

      Public
      Semiempirical Extended Tight-Binding Program Package
      Fortran
      •
      GNU Lesser General Public License v3.0
      •187•0•0•0•Updated Feb 14, 2025Feb 14, 2025

    • smi23d

      Public
      Archive of the smi23d code, now that the original website is dead: http://www.chembiogrid.org/cheminfo/smi23d/
      C
      •
      Apache License 2.0
      •0•0•0•0•Updated Jan 7, 2025Jan 7, 2025

    • ComputationalSolidStatePhysics

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

    • grappa-data-creation

      Public
      Python
      •2•0•0•0•Updated Oct 9, 2024Oct 9, 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

    • 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