ACE.jl

Notes:

• This is currently a development branch of ACE (though we are still tagging versions regularly). For the latest stable version see ACE1.jl and for a more user-oriented interface ACE1pack.jl
• Preliminary Documentation, WIP.

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 main branch
• 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.

License

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, christophortner0@gmail.com. It is also published at https://github.com/gabor1/ASL/blob/main/ASL.md.

You may contact the original licensor at christophortner0@gmail.com.