Molecular Simulation in Julia

DFTK.jl

Density-functional toolkit

Molly.jl

Molecular simulation in Julia

AtomsBase.jl

A Julian abstract interface for atomic structures.

JuLIP.jl

Julia Library for Interatomic Potentials

ASE.jl

Julia Bindings for Atomic Simulation Environment

Libxc.jl

Julia bindings to the libxc library for exchange-correlation functionals

AtomsCalculators.jl

A Julian abstract interface for atomistic calculators.

MolSim

Registry for Molecular Simulation Packages

NeighbourLists.jl

neighbour list for particle simulations based on matscipy

DftFunctionals.jl

Interface and Julia implementation of exchange-correlation functionals

GeometryOptimization.jl

Geometry optimization for molecular simulation

Juliacon2021

Birds of Feather discussion at the Juliacon2021

MolSSI_workshop

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

AtomsBuilder.jl

Convenient building of atomic structures

JuliaMolSim.github.io

The website of the JuliaMolSim organisation

PseudoLibrary

Repository to host tarballs of standard pseudopotential libraries

IPICalculator.jl

ElectronicStructure.jl

Trial setup for electronic structure

JuliaMolSim_logo

playing around with a logo for the org!

MolSimPy.jl

Python bindings for molecular simulations

AtomsCalculatorsUtilities.jl

Utilities for implementing AtomsCalculators

EmpiricalPotentials.jl

Empirical interatomic potentials with Julia, AtomsBase and AtomsCalculators

MolSimReg.jl

Management of LibAtoms Julia registry

AtomsSystems.jl

Implementation of generic AtomsBase structures

PseudoPotentialData.jl

Use standard solid-state pseudopotentials in Julia

Atomistic.jl

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