We do care about reproducibility. In case we receive any feedback, we would be really happy to improve our Github repository and/or submitted manuscript so as to make the reproduction easier!
We do care about reproducibility. In case we receive any feedback, we would be really happy to improve our Github repository so as to make the reproduction easier!
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.
I tried hard to make this paper as reproducible as possible, but as techniques and dependencies become more complex, it is hard to make it 100% clear. Any form of feedback is more than welcome.