JuliaMolSim

Your friendly organisation about molecular and materials simulations in Julia. You can also check us out on GitHub!

AtomsBase and AtomsCalculators ecosystem

• AtomsBase: Rooted in our Juliacon 2021 meeting we started developing AbstractSystem –- an abstract interface for representing atomistic structures in Julia. The interface is still evolving, but already available in most packages from the JuliaMolSim ecosystem to facilitate the exchange of atomistic structures.

• AtomsCalculators: A more recent effort, started in 2023, to provide a unified interface for computing key atomistic properties of structures, including energies, forces, virial stresses.

Integrating with the above interfaces are the following packages from the JuliaMolSim ecosystem:

• AtomsBuilder.jl: Package for building structures as AbstractSystems (surfaces, defects, ...)

• AtomsIO.jl: Read and write structures/trajectories to a variety of file formats

• ACEpotentials.jl: Interatomic potential learning using the Atomic cluster expansion; see also ACEsuit for related packages.

• DFTK.jl: A flexible code for density-functional theory simulations

• EmpiricalPotentials.jl and InteratomicPotentials.jl: Simple parametrised materials potentials (EAM, LJ, ...)

• Molly.jl: Molecular simulation in Julia

Other packages

Some other packages for molecular and materials modelling worth mentioning:

• Wannier.jl: Wannier localisation of electronic structures

Contacting us

Get involved in ongoing conversations by joining our Zulip chat!

There is also a #juliamolsim channel on the Julia Slack, but we make fewer promises about checking this regularly...

Virtual meetings

• Birds of Feather at JuliaCon 2021

• Minisymposium at JuliaCon 2022