in gap_fit, is it possible to not use allpossible descriptors?

[aapohaavisto]

Hi,
I'm trying to fit a GAP with the gap_fit executable. If i am using distance2b as the descriptor, and the atom types matter, is it possible to somehow not use the pairwise distances including a certain atom, for example Br? Or is it just on-off, either all of the distances between different atoms matter or then none? Thanks.

[aapohaavisto]

Or how could one choose exactly the descriptors one wants for the descriptor space?

[mcaroba]

To avoid automatic addition of descriptors for all species, you need to use add_species=False. This allows you to fine grain the choice of descriptors per species at the cost of added verbosity in your training script.