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    56 repositories

    • ACEpotentials.jl

      Public
      Machine Learning Interatomic Potentials with the Atomic Cluster Expansion
      Julia
      •
      MIT License
      •18•66•27•1•Updated Jan 5, 2026Jan 5, 2026

    • mace-jax

      Public
      Equivariant machine learning interatomic potentials in JAX.
      Python
      •18•81•3•2•Updated Jan 5, 2026Jan 5, 2026

    • EquivariantTensors.jl

      Public
      Tools to Build Equivariant Tensors
      Julia
      •
      MIT License
      •1•8•9•1•Updated Dec 31, 2025Dec 31, 2025

    • Polynomials4ML.jl

      Public
      Polynomials for ML: fast evaluation, batching, differentiation
      Julia
      •
      MIT License
      •6•13•9•0•Updated Dec 29, 2025Dec 29, 2025

    • DecoratedParticles.jl

      Public
      Julia
      •
      MIT License
      •0•2•3•0•Updated Dec 27, 2025Dec 27, 2025

    • ACEbase.jl

      Public
      Shared definitions for ACEsuit packages
      Julia
      •3•0•1•0•Updated Dec 23, 2025Dec 23, 2025

    • mace

      Public
      MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
      Python
      •
      Other
      •360•995•76•36•Updated Dec 18, 2025Dec 18, 2025

    • ACEfit.jl

      Public
      Generic Codes for Fitting ACE models
      Julia
      •
      MIT License
      •9•7•23•3•Updated Dec 3, 2025Dec 3, 2025

    • WithAlloc.jl

      Public
      A simple Bumper convenience extension
      Julia
      •
      MIT License
      •0•8•3•0•Updated Nov 26, 2025Nov 26, 2025

    • GeomOpt.jl

      Public
      Geometry optimization interface
      Julia
      •
      MIT License
      •1•1•1•1•Updated Nov 24, 2025Nov 24, 2025

    • ACEpsi.jl

      Public
      ACE wave function parameterizations
      Julia
      •
      MIT License
      •0•3•5•2•Updated Nov 21, 2025Nov 21, 2025

    • mace-foundations

      Public
      MACE foundation models (MP, OMAT, Matpes)
      machine-learningchemistrymolecular-dynamicsmaterials-sciencematerials-informaticsforce-fieldsfoundation-models
      Shell
      •
      MIT License
      •18•185•5•0•Updated Nov 19, 2025Nov 19, 2025

    • ACEdensitymatrix

      Public
      A repository that contains the codes used for a density matrix learning project: https://arxiv.org/abs/2503.08400
      Julia
      •0•2•0•0•Updated Nov 7, 2025Nov 7, 2025

    • ACEfriction.jl

      Public
      Machine Learning Friction Tensors with ACE
      Julia
      •
      MIT License
      •3•2•0•0•Updated Oct 30, 2025Oct 30, 2025

    • ACEregistry

      Public
      Our registry for ACE Julia packages under development
      MIT License
      •5•0•0•0•Updated Oct 4, 2025Oct 4, 2025

    • ACEfrictionCore.jl

      Public
      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.
      Julia
      •0•0•0•0•Updated Oct 4, 2025Oct 4, 2025

    • EquivariantModels.jl

      Public
      Tools for geometric learning
      Julia
      •
      MIT License
      •2•11•12•0•Updated Sep 26, 2025Sep 26, 2025

    • ACEbonds.jl

      Public
      Extension of ACE.jl to Atomic Bond Environments
      Julia
      •
      MIT License
      •1•0•1•0•Updated Sep 26, 2025Sep 26, 2025

    • RepLieGroups.jl

      Public
      Representations of Lie Groups
      Julia
      •
      MIT License
      •3•1•5•1•Updated Sep 22, 2025Sep 22, 2025

    • lammps

      Public
      Public development project of the LAMMPS MD software package
      C++
      •
      GNU General Public License v2.0
      •1.9k•4•0•2•Updated Sep 18, 2025Sep 18, 2025

    • ACEhamiltonians.jl

      Public
      Julia
      •
      Other
      •7•17•2•1•Updated Sep 17, 2025Sep 17, 2025

    • ChemBasisSets.jl

      Public
      Implementation of atomic basis sets for quantum chemistry and electronic structure
      Julia
      •
      MIT License
      •0•0•0•0•Updated Jun 23, 2025Jun 23, 2025

    • UltraFastACE.jl

      Public
      Experimenting with faster ACE potentials
      Julia
      •
      MIT License
      •3•3•1•1•Updated Apr 17, 2025Apr 17, 2025

    • ACEmd.jl

      Public
      Julia
      •
      MIT License
      •5•5•4•1•Updated Apr 15, 2025Apr 15, 2025

    • ACE1.jl

      Public
      Atomic Cluster Expansion for Modelling Invariant Atomic Properties
      Julia
      •7•22•22•0•Updated Apr 15, 2025Apr 15, 2025

    • mace-off

      Public
      MACE-OFF23 models
      Shell
      •
      Other
      •8•58•6•1•Updated Jan 29, 2025Jan 29, 2025

    • ACE.jl

      Public
      Parameterisation of Equivariant Properties of Particle Systems
      Julia
      •14•66•24•1•Updated Dec 17, 2024Dec 17, 2024

    • ACEds.jl

      Public
      Coarse-grained dynamical systems
      Julia
      •
      MIT License
      •1•5•0•10•Updated Nov 4, 2024Nov 4, 2024

    • ACE1x.jl

      Public
      Experimental features for ACE1.jl
      Julia
      •4•3•1•0•Updated Jul 31, 2024Jul 31, 2024

    • ACEhamiltonians_data

      Public
      1•0•0•0•Updated Apr 22, 2024Apr 22, 2024