mmml verify-esp-alignment¶
Verify ESP grid alignment in NPZ.
Usage¶
mmml verify-esp-alignment --help
Options¶
usage: mmml verify-esp-alignment [-h] -i INPUT [--sample SAMPLE]
[--n-points N_POINTS] [--basis BASIS] [--xc XC]
[--grid-in-angstrom]
Verify esp-grid alignment in evaluated NPZ (data generation check).
Input & configuration:
-i, --input INPUT Input NPZ (e.g. 07_evaluated.npz)
Scientific model:
--basis BASIS Basis (default def2-SVP)
--xc XC XC functional (default PBE0)
Diagnostics & safety:
-h, --help show this help message and exit
Other options:
--sample SAMPLE Sample index to check (default 0)
--n-points N_POINTS Number of grid points to verify (default 200, for speed)
--grid-in-angstrom Grid coords already in Angstrom (e.g. from fix-and-
split). Default: Bohr (pyscf-evaluate)
Verify esp-grid alignment at the data generation level. Recomputes ESP at grid
points using PySCF and compares to stored values. If aligned: high correlation.
If misaligned (bug in pyscf-evaluate): low correlation. Usage: mmml verify-esp-
alignment -i 07_evaluated.npz mmml verify-esp-alignment -i 07_evaluated.npz
--sample 0 --n-points 200