ACEsuit

ACEsuit is a collection of Julia packages built around the Atomic Cluster Expansion (ACE) Model, an efficient parameterisation scheme for many-body interactions in particle systems. ACE models are defined in terms of body-ordered polynomial invariant features of (possibly decorated) point clouds. This github org collects a wide variety of Julia and Python packages that build in some way on ACE methodology.

ACE Potentials in Julia

ACEpotentials.jl provides a user-oriented interface to a collection of several Julia packages that interoperate to fit models for atomic cluster expansion (ACE) interatomic potentials.

• github repo ACEpotentials.jl : user-oriented interface codes, documentation source

• documentation : documentation pages

• Discussion group : discussion group

MACE

MACE provides fast and accurate machine learning interatomic potentials with higher order equivariant message passing. Each message uses a variant of the ACE expansion to make the higher body order computationally efficient. The mace package is implemented in PyTorch.

Under Development

• ACE.jl github repo : an extension of ACE1.jl (on which ACEpotentials.jl builds) to allow equivariant features

• ACEatoms.jl - experimental interatomic potentials via ACE.jl

• ACEds.jl - coarse-grained dynamical systems

• ACEhamiltonians.jl : Hamiltonian operators with ACE, e.g., for tight binding

• ACEpsi.jl : wave functions with ACE and VMC

• Polynomials4ML.jl : new high-performance kernels for ACE models

• EquivariantModels.jl : rewriting of ACE model architectures using Lux.jl