ACEpotentials.jl Documentation
ACEpotentials.jl
facilitates the creation and use of atomic cluster expansion (ACE) interatomic potentials. For a quick start, we recommend reading the installation instructions, followed by the tutorials.
ACE models are defined in terms of body-ordered invariant features of atomic environments. For mathematical details, see this brief introduction and the references listed below.
Overview
ACEpotentials.jl
ties together several Julia packages implementing different aspects of ACE modelling and fitting and provides some additional fitting and analysis tools for convenience. For example, it provides routines for parsing and manipulating the data to which interatomic potentials are fit (total energies, forces, virials, etc). Moreover, it integrates ACE potentials with the JuliaMolSim eco-system. These pages document ACEpotentials
together with the relevant parts of the wider ecosystem.
References
Drautz, R.: Atomic cluster expansion for accurate and transferable interatomic potentials. Phys. Rev. B Condens. Matter. 99, 014104 (2019). [DOI] [arxiv]
G. Dusson, M. Bachmayr, G. Csanyi, S. Etter, C. van der Oord, and C. Ortner. Atomic cluster expansion: Completeness, efficiency and stability. J. Comp. Phys. 454, 110946, 2022. [DOI] [arxiv]
W. C. Witt, C. van der Oord, E. Gelžinyté, T. Järvinen, A. Ross, J. P. Darby, C. H. Ho, W. J. Baldwin, M. Sachs, J. Kermode, N. Bernstein, G. Csányi, and C. Ortner. ACEpotentials.jl: A Julia Implementation of the Atomic Cluster Expansion. J. Chem. Phys., 159:164101, 2023. [DOI] [arxiv]
Key Dependencies
Polynomials4ML.jl
: basic kernels for embeddings and tensorsEquivariantModels.jl
: tools for equivariant model buildingRepLieGroups.jl
: coupling coefficients for equivariant tensorsACEfit.jl
: unified interface to various regression algorithmsAtomsBase.jl
: community interface for atomic structures / systemsAtomsCalculators.jl
: community interface for computing properties of systemsExtXYZ.jl
: reading and writing extended xyz format
Useful Related Packages
Molly.jl
: main molecular dynamics package in JuliaDFTK.jl
: pure Julia plane wave DFT codeGeometryOptimization.jl
andGeomOpt.jl