ACEsuit is a collection of Julia packages built around the Atomic Cluster Expansion (ACE) Model, an efficient parameterisation scheme for general permutation and isometry equi-variant functions.
ACE1.jl and it successor
ACE.jl provide general and flexible implementations of ACE with focus on modelling particle interactions, but in principle the codes (in particular
ACE.jl) are much more general.
github repo ACE1.jl : core
github repo ACE1pack.jl : user-oriented interface codes, documentation source
documentation : documentation pages
Discussion group : discussion group
This is a stable package that was split off from the development version
ACE.jl 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, automatic differentiation, effective parameter management for general nonlinear models.
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.