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.

The following packages are part of the JuliaMolSim and based on the above interfaces. We also feature a few packages for cross-ecosystem links.

AtomsBuilder.jl: Package for building structures as AbstractSystem (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, ...)

GeometryOptimization.jl: Optimise atomistic structures (atomic positions and lattices) based on a framework featuring generic optimisers.
Molly.jl: Molecular simulation in Julia

ASEconvert.jl: Integration with the Atomistic Simulation Environment (ASE): Use ASE Atoms as AbstractSystem, use ASE Calculators as AbstractCalculator.
IPICalculator.jl: Two-way integration with the IPI socket protocol; enables usage of Julia calculators in external ecosystems and vice versa usage of external calculators in Julia.

Some other packages for molecular and materials modelling worth mentioning:

We have a community call on the third Monday of each month at 12:15pm US Eastern time. Details can be found on the Julia Events Calendar.

Get involved in ongoing (and slightly less synchronous) 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...