Repositories list

• GeometryOptimization.jl

  Public
  Geometry optimization for molecular simulation

  Julia

  •

  MIT License

  •1•6•3•3•Updated Jan 1, 2025Jan 1, 2025

• DFTK.jl

  Public
  Density-functional toolkit

  toolkitdensity-functional-theorycomputational-chemistry+ 8mathematical-analysismaterials-scienceab-initionumerical-analysiselectronic-structureplane-wavekohn-sham+ 1

  Julia

  •

  MIT License

  •89•449•79•28•Updated Dec 31, 2024Dec 31, 2024

• PseudoPotentialData.jl

  Public
  Use standard solid-state pseudopotentials in Julia

  Julia

  •

  MIT License

  •0•1•0•0•Updated Dec 30, 2024Dec 30, 2024

• Molly.jl

  Public
  Molecular simulation in Julia

  protein-structuremolecular-simulationphysics-simulation+ 4structural-bioinformaticslennard-jonesjuliamolecular-dynamics

  Julia

  •

  Other

  •56•415•13•5•Updated Dec 30, 2024Dec 30, 2024

• PseudoLibrary

  Public
  Repository to host tarballs of standard pseudopotential libraries

  Julia

  •4•4•1•0•Updated Dec 29, 2024Dec 29, 2024

• AtomsBase.jl

  Public
  A Julian abstract interface for atomic structures.

  Julia

  •

  MIT License

  •19•85•30•4•Updated Dec 23, 2024Dec 23, 2024

• EmpiricalPotentials.jl

  Public
  Empirical interatomic potentials with Julia, AtomsBase and AtomsCalculators

  Julia

  •

  MIT License

  •0•2•4•0•Updated Dec 20, 2024Dec 20, 2024

• AtomsCalculatorsUtilities.jl

  Public
  Utilities for implementing AtomsCalculators

  Julia

  •

  MIT License

  •1•2•4•1•Updated Dec 20, 2024Dec 20, 2024

• NeighbourLists.jl

  Public
  neighbour list for particle simulations based on matscipy

  julia

  Julia

  •

  Other

  •3•11•13•0•Updated Dec 16, 2024Dec 16, 2024

• AtomsBuilder.jl

  Public
  Convenient building of atomic structures

  Julia

  •

  MIT License

  •2•6•3•0•Updated Dec 11, 2024Dec 11, 2024

• Libxc.jl

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

  juliabindingsdensity-functional-theory+ 3electronic-structureexchange-correlation-functionalslibxc

  Julia

  •

  MIT License

  •5•22•2•0•Updated Nov 28, 2024Nov 28, 2024

• AtomsCalculators.jl

  Public
  A Julian abstract interface for atomistic calculators.

  Julia

  •

  MIT License

  •2•14•6•2•Updated Nov 21, 2024Nov 21, 2024

• DftFunctionals.jl

  Public
  Interface and Julia implementation of exchange-correlation functionals

  Julia

  •

  MIT License

  •7•8•0•0•Updated Nov 18, 2024Nov 18, 2024

• JuliaMolSim.github.io

  Public
  The website of the JuliaMolSim organisation

  JavaScript

  •4•5•0•0•Updated Oct 21, 2024Oct 21, 2024

• MolSSI_workshop

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

  Jupyter Notebook

  •0•9•3•0•Updated Oct 20, 2024Oct 20, 2024

• JuLIP.jl

  Public
  Julia Library for Interatomic Potentials

  julia

  Julia

  •

  Other

  •23•85•24•0•Updated Sep 11, 2024Sep 11, 2024

• ElectronicStructure.jl

  Public
  Trial setup for electronic structure

  Julia

  •

  MIT License

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

• MolSim

  Public
  Registry for Molecular Simulation Packages

  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

  Julia

  •

  Other

  •12•35•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