Molecular Simulation in Julia

All

26 repositories

DftFunctionals.jl
Public
Interface and Julia implementation of exchange-correlation functionals
Julia
•
MIT License
•8•8•1•1•Updated Aug 20, 2025Aug 20, 2025
AtomsBuilder.jl
Public
Convenient building of atomic structures
Julia
•
MIT License
•2•6•4•0•Updated Aug 19, 2025Aug 19, 2025
DFTK.jl
Public
Density-functional toolkit
toolkit density-functional-theory computational-chemistry mathematical-analysis materials-science ab-initio numerical-analysis electronic-structure plane-wave kohn-sham
Julia
•
MIT License
•95•484•92•28•Updated Aug 19, 2025Aug 19, 2025
Molly.jl
Public
Molecular simulation in Julia
protein-structure molecular-simulation physics-simulation structural-bioinformatics lennard-jones julia molecular-dynamics
Julia
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Other
•58•444•9•3•Updated Aug 19, 2025Aug 19, 2025
JuliaMolSim.github.io
Public
The website of the JuliaMolSim organisation
JavaScript
•5•6•0•0•Updated Aug 18, 2025Aug 18, 2025
Atomistic.jl
Public
JuliaMolSim "umbrella" package that re-exports multiple core ecosystem packages.
Julia
•
MIT License
•0•0•1•1•Updated Aug 18, 2025Aug 18, 2025
GeometryOptimization.jl
Public
Geometry optimization for molecular simulation
Julia
•
MIT License
•1•8•3•1•Updated Aug 18, 2025Aug 18, 2025
IPICalculator.jl
Public
Julia
•
MIT License
•0•1•2•0•Updated Aug 13, 2025Aug 13, 2025
AtomsBase.jl
Public
A Julian abstract interface for atomic structures.
Julia
•
MIT License
•21•89•30•3•Updated Aug 13, 2025Aug 13, 2025
PseudoPotentialData.jl
Public
Use standard solid-state pseudopotentials in Julia
Julia
•
MIT License
•0•1•0•0•Updated Aug 13, 2025Aug 13, 2025
Libxc.jl
Public
Julia bindings to the libxc library for exchange-correlation functionals
julia bindings density-functional-theory electronic-structure exchange-correlation-functionals libxc
Julia
•
MIT License
•8•23•2•0•Updated Aug 13, 2025Aug 13, 2025
AtomsCalculatorsUtilities.jl
Public
Utilities for implementing AtomsCalculators
Julia
•
MIT License
•1•2•4•0•Updated Aug 12, 2025Aug 12, 2025
AtomsSystems.jl
Public
Julia
•
MIT License
•0•0•0•0•Updated Aug 7, 2025Aug 7, 2025
JuLIP.jl
Public
Julia Library for Interatomic Potentials
julia
Julia
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Other
•24•87•24•0•Updated Apr 14, 2025Apr 14, 2025
NeighbourLists.jl
Public
neighbour list for particle simulations based on matscipy
julia
Julia
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Other
•3•11•13•0•Updated Jan 13, 2025Jan 13, 2025
PseudoLibrary
Public
Repository to host tarballs of standard pseudopotential libraries
Julia
•4•5•1•0•Updated Dec 29, 2024Dec 29, 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
AtomsCalculators.jl
Public
A Julian abstract interface for atomistic calculators.
Julia
•
MIT License
•2•16•7•2•Updated Nov 21, 2024Nov 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•8•3•0•Updated Oct 20, 2024Oct 20, 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
julia julia-language julialang
Julia
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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