YAML Schema¶

Source template: scripts/generate_reference.py::_ALL_TEMPLATE
Template digest: 6b3960c5f37a

Top-level Keys¶

Key
`calc`
`extract`
`path_search`
`scan`
`tsopt`
`freq`
`dft`

Starter Template¶

# Starter config for `mlmm all`

calc:
  backend: uma              # ML backend: uma, orb, mace, aimnet2
  orb_model: null           # ORB model name (when backend=orb)
  orb_precision: null       # ORB precision setting (when backend=orb)
  mace_model: null          # MACE model path or name (when backend=mace)
  mace_dtype: null          # MACE dtype, e.g. float64 (when backend=mace)
  aimnet2_model: null       # AIMNet2 model name (when backend=aimnet2)
  embedcharge: false        # Enable xTB point-charge embedding correction
  embedcharge_step: 1.0e-3   # Numerical Hessian step for embedding correction (Å)
  xtb_cmd: xtb              # Path or command for the xTB executable
  xtb_acc: 0.2              # xTB SCF accuracy parameter
  xtb_workdir: tmp          # Working directory for xTB scratch files
  xtb_keep_files: false     # Keep xTB intermediate files after completion
  xtb_ncores: 4             # Number of CPU cores for xTB

extract:
  radius: 2.6
  radius_het2het: 0.0

path_search:
  max_nodes: 10
  max_cycles: 300

scan:
  max_step_size: 0.2
  bias_k: 300.0
  relax_max_cycles: 10000

tsopt:
  max_cycles: 10000

freq:
  max_write: 10
  amplitude_ang: 0.8
  n_frames: 20
  sort: value
  temperature: 298.15
  pressure: 1.0

dft:
  func_basis: wb97m-v/def2-tzvpd
  max_cycle: 100
  conv_tol: 1.0e-9
  grid_level: 3

Scalar Defaults¶

Key	Type	Default
`calc.backend`	`str`	`'uma'`
`calc.orb_model`	`NoneType`	`None`
`calc.orb_precision`	`NoneType`	`None`
`calc.mace_model`	`NoneType`	`None`
`calc.mace_dtype`	`NoneType`	`None`
`calc.aimnet2_model`	`NoneType`	`None`
`calc.embedcharge`	`bool`	`False`
`calc.embedcharge_step`	`float`	`0.001`
`calc.xtb_cmd`	`str`	`'xtb'`
`calc.xtb_acc`	`float`	`0.2`
`calc.xtb_workdir`	`str`	`'tmp'`
`calc.xtb_keep_files`	`bool`	`False`
`calc.xtb_ncores`	`int`	`4`
`extract.radius`	`float`	`2.6`
`extract.radius_het2het`	`float`	`0.0`
`path_search.max_nodes`	`int`	`10`
`path_search.max_cycles`	`int`	`300`
`scan.max_step_size`	`float`	`0.2`
`scan.bias_k`	`float`	`300.0`
`scan.relax_max_cycles`	`int`	`10000`
`tsopt.max_cycles`	`int`	`10000`
`freq.max_write`	`int`	`10`
`freq.amplitude_ang`	`float`	`0.8`
`freq.n_frames`	`int`	`20`
`freq.sort`	`str`	`'value'`
`freq.temperature`	`float`	`298.15`
`freq.pressure`	`float`	`1.0`
`dft.func_basis`	`str`	`'wb97m-v/def2-tzvpd'`
`dft.max_cycle`	`int`	`100`
`dft.conv_tol`	`float`	`1e-09`
`dft.grid_level`	`int`	`3`

Scan Spec Shapes¶

Accepted by scan, scan2d, and scan3d with -s/--scan-lists.

# scan (1D staged)
one_based: false
stages:
  - - [1, 2, 1.65]
  - - [2, 3, 2.30]

# scan2d / scan3d
one_based: false
pairs:
  - [1, 2, 1.40, 2.20]
  - [2, 3, 1.20, 2.00]
  - [3, 4, 1.00, 1.80]  # required only for scan3d