ACE.jl Documentation

This package implements approximation schemes for symmetric functions (including invariant scalars, equi-variant vectors and tensors ...). The origin of this effort was in modelling atomic interactions, hence the most complete implementation focus on permutations and isometries, but much of the code is more general. Extensions to other symmetries are therefore planned for the near future.

Although the original focus was on modelling atomic interactions, the scope is in principle much broader hence the ACE.jl core library is agnostic about the application domain. It provides constructions of symmetric polynomial bases. Application-specific layers are provided in the related packaged within ACEsuit.

The original implemention was based on the Atomic Cluster Expansion (ACE) described in the following references:

• Drautz, R.: Atomic cluster expansion for accurate and transferable interatomic potentials. Phys. Rev. B Condens. Matter. 99, 014104 (2019). doi:10.1103/PhysRevB.99.014104, [html]
• M. Bachmayr, G. Csanyi, G. Dusson, S. Etter, C. van der Oord, and C. Ortner. Atomic cluster expansion: Cluster Expansion: Completeness, Efficiency and Stability. arXiv:1911.03550v3; [http] [PDF]
• Drautz, R.: Atomic cluster expansion of scalar, vectorial, and tensorial properties including magnetism and charge transfer, Phys. Rev. B 102, 024104, 2020 [http]

• Getting Started
• • Installation
  • Workflow
• Background / Formulation of the Model
• • Invariant Properties
  • General Setting
• Developer Documentation / Internals
• • Summary of types and type hierarchy
  • States and Configurations (Inputs)
  • One Particle Basis
  • Permutation-Invariant Basis
  • Properties and symmetries
  • The symmetric basis
  • Linear ACE Model
  • Evaluators
• Preliminary AD Capabilities
• Types and Functions
• • Index
  • Types
  • Deeper Internals

Editing and Building the Documentation Locally

To build the documentation locally, use the make.jl script. Simply switch to ACE/docs and execute julia --project=.. make.jl, then open ./build/index.html.