Repositories list

• Molly.jl

  Public
  Molecular simulation in Julia

  juliaprotein-structuremolecular-dynamics+ 4

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

  Julia

  •

  Other

  •7171 forks•484484 stars•77 issues•66 pull requests•Updated Jul 21, 2026Jul 21, 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

  •108108 forks•531531 stars•101101 issues•3232 pull requests•Updated Jul 21, 2026Jul 21, 2026

• LOBPCGEigensolver.jl

  Public
  Stability-focused LOBPCG eigensolver

  Julia

  •

  MIT License

  •00 forks•00 stars•00 issues•00 pull requests•Updated Jul 17, 2026Jul 17, 2026

• GeometryOptimization.jl

  Public
  Geometry optimization for molecular simulation

  Julia

  •

  MIT License

  •22 forks•88 stars•44 issues•66 pull requests•Updated Jul 17, 2026Jul 17, 2026

• DftFunctionals.jl

  Public
  Interface and Julia implementation of exchange-correlation functionals

  Julia

  •

  MIT License

  •1010 forks•88 stars•22 issues•33 pull requests•Updated Jul 16, 2026Jul 16, 2026

• JuliaMolSim.github.io

  Public
  The website of the JuliaMolSim organisation

  JavaScript

  •55 forks•66 stars•00 issues•11 pull request•Updated Jul 6, 2026Jul 6, 2026

• AtomsBase.jl

  Public
  A Julian abstract interface for atomic structures.

  Julia

  •

  MIT License

  •2222 forks•9999 stars•3333 issues•33 pull requests•Updated Jul 3, 2026Jul 3, 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

  •88 forks•2525 stars•22 issues•00 pull requests•Updated Jun 29, 2026Jun 29, 2026

• PseudoPotentialData.jl

  Public
  Use standard solid-state pseudopotentials in Julia

  Julia

  •

  MIT License

  •00 forks•11 star•22 issues•00 pull requests•Updated Jun 24, 2026Jun 24, 2026

• IPICalculator.jl

  Public
  Julia

  •

  MIT License

  •00 forks•44 stars•22 issues•11 pull request•Updated Jun 22, 2026Jun 22, 2026

• AtomsBuilder.jl

  Public
  Convenient building of atomic structures

  Julia

  •

  MIT License

  •22 forks•88 stars•55 issues•22 pull requests•Updated Jun 22, 2026Jun 22, 2026

• AtomsSystems.jl

  Public
  Implementation of generic AtomsBase structures

  Julia

  •

  MIT License

  •00 forks•33 stars•11 issue•33 pull requests•Updated Jun 22, 2026Jun 22, 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

  •66 forks•99 stars•33 issues•22 pull requests•Updated Jun 19, 2026Jun 19, 2026

• NeighbourLists.jl

  Public
  neighbour list for particle simulations based on matscipy

  julia

  julia

  Julia

  •

  Other

  •44 forks•1313 stars•1313 issues•00 pull requests•Updated Jun 13, 2026Jun 13, 2026

• PseudoLibrary

  Public
  Repository to host tarballs of standard pseudopotential libraries

  Julia

  •44 forks•99 stars•00 issues•00 pull requests•Updated Apr 21, 2026Apr 21, 2026

• AtomsCalculators.jl

  Public
  A Julian abstract interface for atomistic calculators.

  Julia

  •

  MIT License

  •22 forks•1717 stars•77 issues•22 pull requests•Updated Feb 17, 2026Feb 17, 2026

• EmpiricalPotentials.jl

  Public
  Empirical interatomic potentials with Julia, AtomsBase and AtomsCalculators

  Julia

  •

  MIT License

  •00 forks•22 stars•22 issues•00 pull requests•Updated Dec 23, 2025Dec 23, 2025

• AtomsCalculatorsUtilities.jl

  Public
  Utilities for implementing AtomsCalculators

  Julia

  •

  MIT License

  •11 fork•33 stars•44 issues•11 pull request•Updated Nov 24, 2025Nov 24, 2025

• Atomistic.jl

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

  Julia

  •

  MIT License

  •00 forks•00 stars•11 issue•22 pull requests•Updated Nov 24, 2025Nov 24, 2025

• JuLIP.jl

  Public
  Julia Library for Interatomic Potentials

  julia

  julia

  Julia

  •

  Other

  •2525 forks•8888 stars•2424 issues•11 pull request•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

  •00 forks•88 stars•33 issues•00 pull requests•Updated Oct 20, 2024Oct 20, 2024

• ElectronicStructure.jl

  Public
  Trial setup for electronic structure

  Julia

  •

  MIT License

  •11 fork•33 stars•22 issues•11 pull request•Updated Jul 13, 2024Jul 13, 2024

• MolSim

  Public
  Registry for Molecular Simulation Packages

  julia

  julia

  MIT License

  •22 forks•1111 stars•22 issues•00 pull requests•Updated Dec 16, 2022Dec 16, 2022

• JuliaMolSim_logo

  Public
  playing around with a logo for the org!

  Julia

  •33 forks•33 stars•00 issues•00 pull requests•Updated Nov 15, 2021Nov 15, 2021

• Juliacon2021

  Public
  Birds of Feather discussion at the Juliacon2021

  11 fork•88 stars•00 issues•00 pull requests•Updated Jul 28, 2021Jul 28, 2021

• ASE.jl

  Public
  Julia Bindings for Atomic Simulation Environment

  juliajulia-languagejulialang

  juliajulia-languagejulialang

  Julia

  •

  Other

  •1212 forks•3838 stars•44 issues•00 pull requests•Updated Nov 10, 2020Nov 10, 2020

• MolSimPy.jl

  Public
  Python bindings for molecular simulations

  Julia

  •

  MIT License

  •11 fork•33 stars•11 issue•00 pull requests•Updated Dec 10, 2019Dec 10, 2019

• MolSimReg.jl

  Public archive
  Management of LibAtoms Julia registry

  Julia

  •

  MIT License

  •11 fork•22 stars•11 issue•00 pull requests•Updated Nov 5, 2019Nov 5, 2019