JuliaMolSim

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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

Some other packages for molecular and materials modelling worth mentioning:

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...