NH3 generic scalar property fitting using24real prior HF/6-31G(d) quantum geometries.16train/4validation/4test originals,3rigid poses each. One scalar homo_lumo_gap.npy and two-column orbital_edges.npy,all in eV. Fixed-basis HF eigenvalue differences are not optical excitation energies or crystalline bandgaps.
bash analyze.sh;bash labels.sh;bash plot.sh;bash run.sh(defaultP100)or bash run.sh v100. One ordinary Slurm GPU job trains two3000-step models,freezes/tests both using real global labels,and evaluates each onGPU andCPU inside allocation. No new Gaussian calculations during replay,no fabricated atomic labels,no dp test -a.
Task property_name must match data filename;task_dim matches column count;intensive=true uses the model atomic latent average. Atomic intermediate terms are not physical atomic HOMO/LUMO. These models do not provide an energy/force potential and are not used for MD.
DeePMD3.2,PyTorch2.12,GCC13.3,CUDA12.9;Gaussian16C.01AVX supplied prior reference labels;ASE3.29 environment supplies NumPy/Matplotlib. No executables or complete Gaussian checkpoints distributed.
