mmml cross-check¶
Supplementary QC cross-check.
Usage¶
mmml cross-check --help
Options¶
usage: mmml cross-check [-h] [-c CONFIG] [-i STRUCTURES] [-o OUTPUT_DIR]
[--reference-npz REFERENCE_NPZ] [--reference REFERENCE]
[--backend BACKEND_NAMES] [--checkpoint CHECKPOINT]
[--functional FUNCTIONAL] [--basis BASIS]
[--max-frames MAX_FRAMES] [--stride STRIDE]
[--charge CHARGE] [--spin SPIN]
[--multiplicity MULTIPLICITY] [--no-plots]
[--no-save-backend-npz] [--orca-template ORCA_TEMPLATE]
[--molpro-template MOLPRO_TEMPLATE]
Supplementary QC cross-check (PySCF, ORCA QM, xTB, Molpro, ML).
Input & configuration:
-c, --config CONFIG YAML config file (see
examples/cross_check/cross_check.example.yaml)
-i, --input, --structures STRUCTURES
Input NPZ or XYZ with structures to evaluate
--checkpoint CHECKPOINT
ML checkpoint (shorthand for --backend ml)
--orca-template ORCA_TEMPLATE
Custom ORCA input template with
{xyz},{method},{basis},{charge},{mult} placeholders
--molpro-template MOLPRO_TEMPLATE
Custom Molpro input template with
{geometry},{basis},{method},{charge},{mult} placeholders
Scientific model:
--functional, --xc FUNCTIONAL
XC functional for pyscf/orca reference backend
--basis BASIS Basis set for pyscf/orca/molpro backends
--charge CHARGE Total charge (default: 0)
--spin SPIN 2*spin for PySCF (default: 0)
Execution:
--backend BACKEND_NAMES
Backend to evaluate (repeatable): pyscf, ml, orca, xtb,
molpro
Output & artifacts:
-o, --output-dir OUTPUT_DIR
Output directory (default: cross_check_out)
--no-plots Skip matplotlib comparison plots
--no-save-backend-npz
Do not write per-backend NPZ files
Diagnostics & safety:
-h, --help show this help message and exit
Other options:
--reference-npz REFERENCE_NPZ
Use existing reference NPZ instead of running a
reference backend
--reference REFERENCE
Reference backend name when --reference-npz is not set
(default: pyscf)
--max-frames MAX_FRAMES
Maximum number of structures to evaluate
--stride STRIDE Frame stride (default: 1)
--multiplicity MULTIPLICITY
Spin multiplicity for ORCA/Molpro/xTB (default: spin+1)
Run supplementary QC cross-checks against a reference (PySCF, ORCA QM, xTB,
Molpro, ML). Examples -------- From YAML config: mmml cross-check -c
cross_check.example.yaml CLI flags (minimal smoke): mmml cross-check -i
sampled.npz --reference-npz ref.npz \ --backend ml --checkpoint epoch.pkl -o
validation/ mmml cross-check -i water.xyz --reference pyscf --backend xtb --max-
frames 1