@def title = "JuliaMolSim: Molecular Simulations in Julia"
Your friendly organisation about molecular and materials simulations in Julia. You can also check us out on GitHub!
@@colbox-blue Rachel and Michael gave a keynote at Juliacon 2024 Materials Modeling: Bonding across atoms, code, and people. Their talk also covered the latest developments around JuliaMolSim. [Slides] [Youtube recording] @@
- 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:
- Wannier.jl: Wannier localisation of electronic structures
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...