ACE1.jl 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.
Fitting from the Command line.
ACE1packprovides scripts to fit potentials from the command line. Fitting is controlled by a dictionary of parameters in a
.jsonfile to specify the model and fitting options.
ACE1packwrapper functions in julia
ACE1packalso provides helper functions which wrap the functionality of
ACE1.jlin julia directly.
Finally, it is possible to use the ACE1 julia code directly.