Nudged Elastic Band

A minimal example configuration file for janus neb is:

arch: mace_mp

neb-structs: "tests/data/LiFePO4-neb-band.xyz"

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

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

init-struct: "tests/data/LiFePO4_start.cif"
final-struct: "tests/data/LiFePO4_end.cif"
neb-structs: null
neb-class: NEB
n-images: 10
write-band: True
neb-kwargs:
  dynamic_relaxation: False
interpolator: pymatgen
interpolator-kwargs:
  autosort_tol: 0.0
optimizer: FIRE
fmax: 1
steps: 1000
optimizer-kwargs:
  a: 0.01
plot-band: True
minimize: True
minimize_kwargs:
  opt_kwargs:
    maxstep: 0.1

file_prefix: NaCl
read_kwargs:
  index: "0"
write_kwargs:
  invalidate_calc: True

log: neb-log.yml
summary: neb-summary.yml
tracker: False