Tutorials Overview

Fitting potentials from Julia scripts

These tutorials use the direct Julia interface provided by ACEpotentials.jl (interfacing with ACE1.jl, ACE1x.jl, ACEfit.jl). They are provided in Literate.jl format and can also be run as scripts if that is preferred.

• First Example
• Model Interface
• Basis Interface

The next two tutorials show some additional techniques to better understand how to make good hyperparameter choices.

• Smoothness Priors : a basic introduction to smoothness priors
• Dataset Analysis : some basic techniques to visualize training datasets and correlate such observations to the choice of geometric priors

Using ACEpotentials Potentials in External Software

• LAMMPS
• Python with ase
• Molly.jl

Structure analysis with ACE1 descriptors

• ACE descriptors

Committee Potentials

• Committee Potentials

Experimental Features

• Experimental Features