pesmaker plot

plot writes diagnostic figures from training or simulation output files.

Use

pesmaker plot train

pesmaker plot train reads GPUMD/NEP training outputs and writes:

• plot/nep_train.png: loss curves plus energy, force, and stress parity plots.
• plot/nep_parity.png: larger parity plots with marginal distributions.

The command looks for energy_train.out and force_train.out in the current directory first. If they are not there, it checks training/step2, training/step1, and training. Figures are written at 650 dpi. The terminal summary reports the total training generation count plus R², MAE, and RMSE for energy, force, and stress or virial data.

Options

pesmaker plot train --source training/step2 --output-dir plot

• --source: directory containing NEP output files. Default: current directory with automatic training-folder detection.
• --output-dir: directory for generated figures. Default: plot.

The loss panel uses logarithmic generation and loss axes. Parity panels use the same x and y coordinate range so deviations from the diagonal are visually comparable.