ACE1 and ACE1pack User Documentation

ACE1 is a Julia package for parameterising interatomic potentials in terms of the atomic cluster expansion, i.e., body-ordered invariant polynomials. ACE1pack.jl provides a user-oriented and compatibility layer. These pages document ACE1pack and to some limited extent also the packages it depend on.

Three Ways to Work with ACE1.jl

todo - explain there are three ways to work with ACE1.

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]