Note: This package is currently unmaintained. Functionality in this package has been moved into various different packages within ACEsuit. For machine learning interatomic potentials see ACEpotentials.jl
This package implements approximation schemes for permutation and isometry invariant functions, with focus on modelling atomic interactions. It provides constructions of symmetric polynomial bases, such as permutation and isometry invariance. Heavy use is made of trigonometric polynomials and spherical harmonics to obtain rotation invariance. Implementations of other symmetries are in preparation.
- Main new development towards nonlinear models and AD is on
mainbranch - AD is still a WIP, but expect this to be ready soon
- All previous branches are now in maintenance mode.
See Documentation for more details on ACE and for references.
The majority of ACE.jl is published and distributed under the Academic Software License v1.0 (ASL).. Some parts are distributed under the more permissive The MIT License - see `/license/MIT.md' for further details.
ACE.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].