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    52 repositories

    • mace

      Public
      MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
      Python
      •
      Other
      •200•540•43•26•Updated Nov 12, 2024Nov 12, 2024

    • mace-mp

      Public
      MACE-MP models
      machine-learningchemistrymolecular-dynamicsmaterials-sciencematerials-informaticsforce-fieldsfoundation-models
      Shell
      •
      MIT License
      •8•48•1•0•Updated Nov 12, 2024Nov 12, 2024

    • GeomOpt.jl

      Public
      Geometry optimization interface
      Julia
      •
      MIT License
      •1•1•1•0•Updated Nov 8, 2024Nov 8, 2024

    • ACEregistry

      Public
      Our registry for ACE Julia packages under development
      MIT License
      •4•0•0•0•Updated Nov 8, 2024Nov 8, 2024

    • ACEds.jl

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

    • ACEfriction.jl

      Public
      Machine Learning Friction Tensors with ACE
      Julia
      •
      MIT License
      •0•0•0•0•Updated Nov 4, 2024Nov 4, 2024

    • lammps

      Public
      Public development project of the LAMMPS MD software package
      C++
      •
      GNU General Public License v2.0
      •1.7k•1•0•1•Updated Oct 28, 2024Oct 28, 2024

    • ACEpotentials.jl

      Public
      Machine Learning Interatomic Potentials with the Atomic Cluster Expansion
      Julia
      •
      MIT License
      •13•49•23•2•Updated Oct 22, 2024Oct 22, 2024

    • UltraFastACE.jl

      Public
      Experimenting with faster ACE potentials
      Julia
      •
      MIT License
      •1•3•1•1•Updated Oct 22, 2024Oct 22, 2024

    • ACEhamiltonians.jl

      Public
      Julia
      •
      Other
      •7•13•2•1•Updated Oct 14, 2024Oct 14, 2024

    • ACEbase.jl

      Public
      Shared definitions for ACEsuit packages
      Julia
      •3•0•3•0•Updated Oct 13, 2024Oct 13, 2024

    • ACEfit.jl

      Public
      Generic Codes for Fitting ACE models
      Julia
      •
      MIT License
      •7•7•22•3•Updated Sep 14, 2024Sep 14, 2024

    • Polynomials4ML.jl

      Public
      Polynomials for ML: fast evaluation, batching, differentiation
      Julia
      •
      MIT License
      •5•12•17•2•Updated Sep 12, 2024Sep 12, 2024

    • ACE1.jl

      Public
      Atomic Cluster Expansion for Modelling Invariant Atomic Properties
      Julia
      •7•20•22•0•Updated Sep 11, 2024Sep 11, 2024

    • ACEmd.jl

      Public
      Julia
      •
      MIT License
      •5•5•4•1•Updated Sep 11, 2024Sep 11, 2024

    • EquivariantModels.jl

      Public
      Tools for geometric learning
      Julia
      •
      MIT License
      •1•11•11•1•Updated Sep 3, 2024Sep 3, 2024

    • DecoratedParticles.jl

      Public
      Julia
      •
      MIT License
      •0•2•2•0•Updated Sep 3, 2024Sep 3, 2024

    • ACE.jl

      Public
      Parameterisation of Equivariant Properties of Particle Systems
      Julia
      •15•65•24•2•Updated Aug 31, 2024Aug 31, 2024

    • ACE1x.jl

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

    • WithAlloc.jl

      Public
      A simple Bumper convenience extension
      Julia
      •
      MIT License
      •0•1•3•1•Updated Jul 23, 2024Jul 23, 2024

    • RepLieGroups.jl

      Public
      Representations of Lie Groups
      Julia
      •
      MIT License
      •2•1•4•2•Updated Jun 7, 2024Jun 7, 2024

    • ACEhamiltonians_data

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

    • ACEpsi.jl

      Public
      ACE wave function parameterizations
      Julia
      •
      MIT License
      •0•2•5•2•Updated Apr 12, 2024Apr 12, 2024

    • mace-off

      Public
      MACE-OFF23 models
      Shell
      •
      Other
      •4•23•3•1•Updated Apr 4, 2024Apr 4, 2024

    • ACEluxpots.jl

      Public
      ACE potentials via EquivariantModels and Lux
      Julia
      •
      MIT License
      •0•1•0•1•Updated Nov 7, 2023Nov 7, 2023

    • mace-ocp

      Public
      https://opencatalystproject.org/
      Python
      •
      MIT License
      •258•0•0•1•Updated Nov 5, 2023Nov 5, 2023

    • ACEbonds.jl

      Public
      Extension of ACE.jl to Atomic Bond Environments
      Julia
      •
      MIT License
      •1•0•1•0•Updated Oct 30, 2023Oct 30, 2023

    • .github

      Public
      0•0•0•0•Updated Oct 20, 2023Oct 20, 2023

    • ACEworkflows

      Public
      Workflow Examples for ACE Models
      Julia
      •1•0•1•1•Updated Oct 12, 2023Oct 12, 2023

    • mace-jax

      Public
      Equivariant machine learning interatomic potentials in JAX.
      Python
      •5•62•4•0•Updated Oct 4, 2023Oct 4, 2023