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.
The following packages are part of the JuliaMolSim and based on the above interfaces. We also feature a few packages for cross-ecosystem links.
Building and loading atomistic structures
AtomsBuilder.jl: Package for building structures as
AbstractSystem(surfaces, defects, ...)AtomsIO.jl: Read and write structures/trajectories to a variety of file formats
Some AtomsCalculators
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, ...)
Dynamics and atomic arrangements
GeometryOptimization.jl: Optimise atomistic structures (atomic positions and lattices) based on a framework featuring generic optimisers.
Molly.jl: Molecular simulation in Julia
Cross-ecosystem links
ASEconvert.jl: Integration with the Atomistic Simulation Environment (ASE): Use ASE Atoms as
AbstractSystem, use ASE Calculators asAbstractCalculator.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.
Other packages
Some other packages for molecular and materials modelling worth mentioning:
Wannier.jl: Wannier localisation of electronic structures
FreeBird.jl: Free energy calculators by Bayesian-inspired nested sampling and other integration techniques.
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...