Stable Version: ACE1.jl
ACEsuit is a collection of Julia packages built around
ACE.jl which provides a general and flexible implementation of the Atomic Cluster Expansion (ACE). ACE is an efficient parameterisation scheme for general permutation and isometry equi-variant functions. The focus of
ACEsuit is on applications to modelling particle interactions.
This is a stable package that was split off from the development version and will be maintained separately, maintaining strict semver backward compatibility and user-oriented documentation.
ACE1.jl is limited to modelling interatomic potential interactions, or more generally invariant properties. Bugfixes and urgent features will continue to be included, but significant new development will more likely happen in the development version.
See the documentation for installation instructions and usage.
ACE.jl is currently being rewritten to account for a variety of generalisations and new features, in particular equivariant properties and automatic differentiation.
ACE.jl is entirely application agnostic and several wrapper packages are now being developed to enable different applications, mostly still experimental, including
ACEatoms.jl- interatomic potentials
ACEflux.jl- nonlinear models
ACEds.jl- coarse-grained dynamical systems
ACEhamiltonians.jl- to be published soon
Please join the ACE.jl discussions if you have any informal questions about this package.
These tutorials will move over to the ACE1docs repository.