ACEsuit/ace-jax
JAX port of ACE interatomic potentials: descriptor/energy evaluation, ASE calculator, and hybrid linear-ACE + inducing-point-GP fitting with a marginalised-hyperparameter UQ ladder.
Repositories
ACEsuit/ACEdensitymatrix
A repository that contains the codes used for a density matrix learning project: https://arxiv.org/abs/2503.08400
ACEsuit/mace
MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
ACEsuit/mace-foundations
MACE foundation models (MP, OMAT, mh-1)
ACEsuit/ACEregistry
Our registry for ACE Julia packages under development
ACEsuit/ACEfriction.jl
Machine Learning Friction Tensors with ACE
ACEsuit/mace-scf
electrostatic model sandbox based on the MACE MLIP architecture
ACEsuit/Polynomials4ML.jl
Polynomials for ML: fast evaluation, batching, differentiation
ACEsuit/ACEpotentials.jl
Machine Learning Interatomic Potentials with the Atomic Cluster Expansion
ACEsuit/mace-tutorials
Collection of tutorials to use the MACE machine learning force field.
ACEsuit/mace-jax
Equivariant machine learning interatomic potentials in JAX.
ACEsuit/mace-off
MACE-OFF23 models
ACEsuit/EquivariantTensors.jl
Tools to Build Equivariant Tensors
ACEsuit/mace-layer
Higher order equivariant graph neural networks for 3D point clouds
ACEsuit/ACE1.jl
Atomic Cluster Expansion for Modelling Invariant Atomic Properties
ACEsuit/AtomicOrbitalKernels.jl
Fast, type-stable, GPU-ready atomic-orbital evaluation and overlap-integral kernels
ACEsuit/ACEbase.jl
Shared definitions for ACEsuit packages
ACEsuit/ACETestUtils.jl
Shared test-only utilities for ACEsuit packages (GPU backend discovery for test suites)
ACEsuit/ACEoperators.jl
Shared functionality and prototypes for ACE type equivariant operators
ACEsuit/WithAlloc.jl
A simple Bumper convenience extension
ACEsuit/DecoratedParticles.jl
ACEsuit/ACEfrictionCore.jl
Minimal ACE implementation exclusively used as a temporary backend of ACEfriction.jl. The package is a combination of reduced versions of the ACE.jl and ACEbonds.jl packages.
ACEsuit/ACEHAL
ACEsuit/MultilevelSummation.jl
Julia implementation of MSM method
ACEsuit/lammps
Public development project of the LAMMPS MD software package
ACEsuit/ACEfit.jl
Generic Codes for Fitting ACE models
ACEsuit/mace-ocp
https://opencatalystproject.org/
ACEsuit/ACE.jl
Parameterisation of Equivariant Properties of Particle Systems
ACEsuit/ObjectPools.jl
thread-safe and flexible temporary arrays and object cache for semi-manual memory management
ACEsuit/EquivariantModels.jl
Tools for geometric learning