search

stfc / janus-core

Tools for machine learnt interatomic potentials
https://stfc.github.io/janus-core/
BSD 3-Clause "New" or "Revised" License
10 stars 7 forks source link

per atom descriptors #239

Closed alinelena closed 1 month ago

alinelena commented 1 month ago

at the moment we have per specie, per system descriptors will be useful to have also per atom, since we already calculate them just save them in an array in the extxyz file