I tried as hard as possible to make it reproducible, which it is on my computer. I would be happy to see if this still works on other computers. Moreover, by allowing easy reproducibility, I hope that other people may easily build research on top of this work.
Popular descriptors for machine learning potentials such as the Behler-Parinello atom centred symmetry functions (ACSF) or the Smooth Overlap of Interatomic Potentials (SOAP) are widely used but so far not much attention has been paid to optimising how many descriptor components need to be included to give good results.
It uses the drake R package that should make reproducibility of R projects much easier (just run make.R and you're done). However, it does depend on very specific package versions, which are provided by the accompanying docker image.