Repositories list

• GeometryOptimization.jl

  Public
  Geometry optimization for molecular simulation

  Julia

  •

  MIT License

  •22 forks•88 stars•33 issues•55 pull requests•Updated Apr 17, 2026Apr 17, 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

  •106106 forks•521521 stars•9696 issues•3838 pull requests•Updated Apr 16, 2026Apr 16, 2026

• Molly.jl

  Public
  Molecular simulation in Julia

  juliaprotein-structuremolecular-dynamics+ 4

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

  Julia

  •

  Other

  •6868 forks•475475 stars•66 issues•22 pull requests•Updated Apr 16, 2026Apr 16, 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•88 stars•22 issues•22 pull requests•Updated Apr 16, 2026Apr 16, 2026

• AtomsBase.jl

  Public
  A Julian abstract interface for atomic structures.

  Julia

  •

  MIT License

  •2222 forks•9494 stars•3131 issues•33 pull requests•Updated Apr 1, 2026Apr 1, 2026

• PseudoPotentialData.jl

  Public
  Use standard solid-state pseudopotentials in Julia

  Julia

  •

  MIT License

  •00 forks•11 star•33 issues•00 pull requests•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

  •88 forks•2525 stars•22 issues•00 pull requests•Updated Mar 31, 2026Mar 31, 2026

• DftFunctionals.jl

  Public
  Interface and Julia implementation of exchange-correlation functionals

  Julia

  •

  MIT License

  •1010 forks•99 stars•22 issues•33 pull requests•Updated Mar 30, 2026Mar 30, 2026

• AtomsSystems.jl

  Public
  Implementation of generic AtomsBase structures

  Julia

  •

  MIT License

  •00 forks•33 stars•11 issue•22 pull requests•Updated Mar 30, 2026Mar 30, 2026

• IPICalculator.jl

  Public
  Julia

  •

  MIT License

  •00 forks•44 stars•22 issues•00 pull requests•Updated Mar 12, 2026Mar 12, 2026

• PseudoLibrary

  Public
  Repository to host tarballs of standard pseudopotential libraries

  Julia

  •44 forks•77 stars•11 issue•22 pull requests•Updated Mar 11, 2026Mar 11, 2026

• AtomsBuilder.jl

  Public
  Convenient building of atomic structures

  Julia

  •

  MIT License

  •22 forks•88 stars•44 issues•11 pull request•Updated Mar 9, 2026Mar 9, 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

• NeighbourLists.jl

  Public
  neighbour list for particle simulations based on matscipy

  julia

  julia

  Julia

  •

  Other

  •44 forks•1212 stars•1414 issues•11 pull request•Updated Dec 15, 2025Dec 15, 2025

• JuliaMolSim.github.io

  Public
  The website of the JuliaMolSim organisation

  JavaScript

  •55 forks•66 stars•00 issues•00 pull requests•Updated Dec 1, 2025Dec 1, 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