Geometry Optimisation

A minimal example configuration file for janus geomopt is:

arch: mace_mp

struct: "tests/data/NaCl.cif"

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

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

struct: "tests/data/NaCl.cif"
optimizer: FIRE
fmax: 0.0005
steps: 100
opt_cell_lengths: False
opt_cell_fully: True
filter_class: UnitCellFilter
pressure: 0.0001
symmetrize: True
symmetry_tolerance: 0.001
out: NaCl-opt.extxyz
write_traj: True
minimize_kwargs:
  filter_kwargs:
    constant_volume: True
  traj_kwargs:
    invalidate_calc: True
  opt_kwargs:
    maxstep: 0.1

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

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