ACEsuit

Pinned Repositories

ACE.jl
Parameterisation of Equivariant Properties of Particle Systems
Language:Julia65 8 8215
ACE1.jl
Atomic Cluster Expansion for Modelling Invariant Atomic Properties
Language:Julia20 5 467
ACEhamiltonians.jl
Language:Julia12 5 57
ACEpotentials.jl
Machine Learning Interatomic Potentials with the Atomic Cluster Expansion
Language:Julia46 7 13912
mace
MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
Language:Python493 24 248181
mace-jax
Equivariant machine learning interatomic potentials in JAX.
Language:Python60 11 75
mace-layer
Higher order equivariant graph neural networks for 3D point clouds
Language:Python33 5 18
mace-mp
MACE-MP models
Language:Shell39 11 96
mace-off
MACE-OFF23 models
Language:Shell20 6 33
Polynomials4ML.jl
Polynomials for ML: fast evaluation, batching, differentiation
Language:Julia12 4 515

ACEsuit's Repositories

ACEsuit/mace
MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
Language:Python493 24 248181
ACEsuit/ACE.jl
Parameterisation of Equivariant Properties of Particle Systems
Language:Julia65 8 8215
ACEsuit/mace-jax
Equivariant machine learning interatomic potentials in JAX.
Language:Python60 11 75
ACEsuit/ACEpotentials.jl
Machine Learning Interatomic Potentials with the Atomic Cluster Expansion
Language:Julia46 7 13912
ACEsuit/mace-mp
MACE-MP models
Language:Shell39 11 96
ACEsuit/ACE1.jl
Atomic Cluster Expansion for Modelling Invariant Atomic Properties
Language:Julia20 5 467
ACEsuit/mace-off
MACE-OFF23 models
Language:Shell20 6 33
ACEsuit/ACEhamiltonians.jl
Language:Julia12 5 57
ACEsuit/Polynomials4ML.jl
Polynomials for ML: fast evaluation, batching, differentiation
Language:Julia12 4 515
ACEsuit/ACEHAL
Language:Python11 5 107
ACEsuit/EquivariantModels.jl
Tools for geometric learning
Language:Julia11 5 161
ACEsuit/ACEfit.jl
Generic Codes for Fitting ACE models
Language:Julia7 4 556
ACEsuit/ACEds.jl
Coarse-grained dynamical systems
Language:Julia5 5 01
ACEsuit/ACEmd.jl
Language:Julia5 2 55
ACEsuit/ACE1x.jl
Experimental features for ACE1.jl
Language:Julia3 5 64
ACEsuit/UltraFastACE.jl
Experimenting with faster ACE potentials
Language:Julia3 5 11
ACEsuit/ACEpsi.jl
ACE wave function parameterizations
Language:Julia2 4 90
ACEsuit/DecoratedParticles.jl
Language:Julia2 5 4
ACEsuit/ACEluxpots.jl
ACE potentials via EquivariantModels and Lux
Language:Julia1 4 0
ACEsuit/GeomOpt.jl
Geometry optimization interface
Language:Julia1 4 1
ACEsuit/lammps
Public development project of the LAMMPS MD software package
Language:C++1 1 02
ACEsuit/RepLieGroups.jl
Representations of Lie Groups
Language:Julia1 2 61
ACEsuit/WithAlloc.jl
A simple Bumper convenience extension
Language:Julia1 3 5
ACEsuit/ACEbonds.jl
Extension of ACE.jl to Atomic Bond Environments
Language:Julia0 3 21
ACEsuit/.github
3 0
ACEsuit/ACEhamiltonians_data
3 01
ACEsuit/ACEregistry
Our registry for ACE Julia packages under development
4 04
ACEsuit/acesuit.github.io
Website and docs
Language:JavaScript3
ACEsuit/ACEworkflows
Workflow Examples for ACE Models
Language:Julia3 11
ACEsuit/mace-ocp
https://opencatalystproject.org/
Language:Python1 01