Descriptors

A minimal example configuration file for janus descriptors is:

arch: mace_mp

struct: "tests/data/NaCl.cif"

An example configuration file with all parameters set for janus descriptors is:

arch: mace_mp
device: cpu
model: "tests/models/mace_mp_small.model"
calc_kwargs:
  dispersion: True

struct: "tests/data/NaCl.cif"
invariants_only: True
calc_per_element: False
calc_per_atom: True
out: NaCl-descriptors.extxyz

file_prefix: NaCl
read_kwargs:
  index: ":"
write_kwargs:
  invalidate_calc: False

log: descriptors-log.yml
summary: descriptors-summary.yml
tracker: False
progress_bar: True