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
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...