JuliaMolSim

JuliaMolSim logo

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

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. (Once talks are online, we will add a YouTube link here)

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:

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