Repositories list

• Molly.jl

  Public
  Molecular simulation in Julia

  juliaprotein-structuremolecular-dynamics+ 4

  juliaprotein-structuremolecular-dynamicsmolecular-simulationphysics-simulationstructural-bioinformaticslennard-jones

  Julia

  •

  Other

  •68•476•6•2•Updated Apr 6, 2026Apr 6, 2026

• DFTK.jl

  Public
  Density-functional toolkit

  toolkitjuliadensity-functional-theory+ 8

  toolkitjuliadensity-functional-theorycomputational-chemistrymathematical-analysismaterials-scienceab-initionumerical-analysiselectronic-structureplane-wave+ 1

  Julia

  •

  MIT License

  •104•520•97•34•Updated Apr 3, 2026Apr 3, 2026

• GeometryOptimization.jl

  Public
  Geometry optimization for molecular simulation

  Julia

  •

  MIT License

  •2•8•3•4•Updated Apr 3, 2026Apr 3, 2026

• AtomsBase.jl

  Public
  A Julian abstract interface for atomic structures.

  Julia

  •

  MIT License

  •22•94•31•3•Updated Apr 1, 2026Apr 1, 2026

• PseudoPotentialData.jl

  Public
  Use standard solid-state pseudopotentials in Julia

  Julia

  •

  MIT License

  •0•1•3•0•Updated Mar 31, 2026Mar 31, 2026

• Libxc.jl

  Public
  Julia bindings to the libxc library for exchange-correlation functionals

  juliabindingsdensity-functional-theory+ 3

  juliabindingsdensity-functional-theorylibxcelectronic-structureexchange-correlation-functionals

  Julia

  •

  MIT License

  •8•25•2•0•Updated Mar 31, 2026Mar 31, 2026

• DftFunctionals.jl

  Public
  Interface and Julia implementation of exchange-correlation functionals

  Julia

  •

  MIT License

  •10•9•2•3•Updated Mar 30, 2026Mar 30, 2026

• PseudoPotentialIO.jl

  Public
  Support for reading and using pseudopotentials in Julia

  density-functional-theorycomputational-chemistrymaterials-science+ 3

  density-functional-theorycomputational-chemistrymaterials-scienceab-initioelectronic-structurepseudopotential

  Julia

  •

  MIT License

  •5•8•2•1•Updated Mar 30, 2026Mar 30, 2026

• AtomsSystems.jl

  Public
  Implementation of generic AtomsBase structures

  Julia

  •

  MIT License

  •0•3•1•2•Updated Mar 30, 2026Mar 30, 2026

• IPICalculator.jl

  Public
  Julia

  •

  MIT License

  •0•4•2•0•Updated Mar 12, 2026Mar 12, 2026

• PseudoLibrary

  Public
  Repository to host tarballs of standard pseudopotential libraries

  Julia

  •4•5•1•0•Updated Mar 11, 2026Mar 11, 2026

• AtomsBuilder.jl

  Public
  Convenient building of atomic structures

  Julia

  •

  MIT License

  •2•8•4•1•Updated Mar 9, 2026Mar 9, 2026

• AtomsCalculators.jl

  Public
  A Julian abstract interface for atomistic calculators.

  Julia

  •

  MIT License

  •2•17•7•2•Updated Feb 17, 2026Feb 17, 2026

• EmpiricalPotentials.jl

  Public
  Empirical interatomic potentials with Julia, AtomsBase and AtomsCalculators

  Julia

  •

  MIT License

  •0•2•2•0•Updated Dec 23, 2025Dec 23, 2025

• NeighbourLists.jl

  Public
  neighbour list for particle simulations based on matscipy

  julia

  julia

  Julia

  •

  Other

  •4•12•14•1•Updated Dec 15, 2025Dec 15, 2025

• JuliaMolSim.github.io

  Public
  The website of the JuliaMolSim organisation

  JavaScript

  •5•6•0•0•Updated Dec 1, 2025Dec 1, 2025

• AtomsCalculatorsUtilities.jl

  Public
  Utilities for implementing AtomsCalculators

  Julia

  •

  MIT License

  •1•3•4•1•Updated Nov 24, 2025Nov 24, 2025

• Atomistic.jl

  Public
  JuliaMolSim "umbrella" package that re-exports multiple core ecosystem packages.

  Julia

  •

  MIT License

  •0•0•1•2•Updated Nov 24, 2025Nov 24, 2025

• JuLIP.jl

  Public
  Julia Library for Interatomic Potentials

  julia

  julia

  Julia

  •

  Other

  •24•88•24•0•Updated Apr 14, 2025Apr 14, 2025

• MolSSI_workshop

  Public
  Content for intro to Julia lesson at MolSSI workshop on Julia for computational materials and molecular science!

  Jupyter Notebook

  •0•8•3•0•Updated Oct 20, 2024Oct 20, 2024

• ElectronicStructure.jl

  Public
  Trial setup for electronic structure

  Julia

  •

  MIT License

  •1•3•2•1•Updated Jul 13, 2024Jul 13, 2024

• MolSim

  Public
  Registry for Molecular Simulation Packages

  julia

  julia

  MIT License

  •2•11•2•0•Updated Dec 16, 2022Dec 16, 2022

• JuliaMolSim_logo

  Public
  playing around with a logo for the org!

  Julia

  •3•3•0•0•Updated Nov 15, 2021Nov 15, 2021

• Juliacon2021

  Public
  Birds of Feather discussion at the Juliacon2021

  1•8•0•0•Updated Jul 28, 2021Jul 28, 2021

• ASE.jl

  Public
  Julia Bindings for Atomic Simulation Environment

  juliajulia-languagejulialang

  juliajulia-languagejulialang

  Julia

  •

  Other

  •12•38•4•0•Updated Nov 10, 2020Nov 10, 2020

• MolSimPy.jl

  Public
  Python bindings for molecular simulations

  Julia

  •

  MIT License

  •1•3•1•0•Updated Dec 10, 2019Dec 10, 2019

• MolSimReg.jl

  Public archive
  Management of LibAtoms Julia registry

  Julia

  •

  MIT License

  •1•2•1•0•Updated Nov 5, 2019Nov 5, 2019