NH3 occupied valence molecular orbital spectrum DOS training example.
24 actual original HF/6-31G(d) geometries,16 train/4 validation/4 test originals,72 rigid augmented poses. Eight new quantum geometries added to the sixteen earlier tensor geometries; original test/validation unchanged.
Four doubly occupied valence spatial orbitals, excluding the core1s, Gaussian sigma0.75eV,grid-40..5eV step0.25eV;integral8 valence electrons. No HOMO alignment. Not a periodic full DOS,PDOS or photoemission spectrum.
bash analyze.sh,bash labels.sh,bash run.sh(default P100)or bash run.sh v100. One ordinary Slurm GPU job trains one new 3000-step global DOS model,freezes/tests and evaluates CPU/GPU inside allocation. No Gaussian license needed to train from supplied labels.
Raw negative tails and larger-error earlier models are retained,not clipped or counted as qualified results. No unique atomic DOS truth invented; dp test runs without -a.
