WARNING: This package now acts mostly as a (to be retired) backend to other packages. If you have come to this repository to fit interatomic potentials, then please go to the user-facing companion package ACEpotentials.jl which also provides documentation and tutorials on the usage of ACE1.jl.

This package implements a flavour of the Atomic Cluster Expansion; i.e., parameterisation schemes for permutation and isometry invariant functions, primarily for the purpose of modelling invariant atomic properties. It provides constructions of symmetric polynomial bases, imposing permutation and isometry invariance.

When using this software, please cite the following references

• Drautz, R.: Atomic cluster expansion for accurate and transferable interatomic potentials. Phys. Rev. B Condens. Matter. 99, 014104 (2019). [html]

• M. Bachmayr, G. Csanyi, G. Dusson, R. Drautz, S. Etter, C. van der Oord, and C. Ortner. Atomic cluster expansion: Completeness, efficiency and stability. J. Comp. Phys. 454 (2022). [html] [arxiv]

ACE1.jl is © 2019, Christoph Ortner

ACE1.jl is published and distributed under the Academic Software License v1.0 (ASL).

ACE1.jl is distributed in the hope that it will be useful for non-commercial academic research, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the ASL for more details.

You should have received a copy of the ASL along with this program; if not, write to Christoph Ortner, [email protected]. It is also published at https://github.com/gabor1/ASL/blob/main/ASL.md.

You may contact the original licensor at [email protected].