Fort13 Workflow
CLI namespace: reaxkit fort13 <task> [flags]
fort.13 error-analysis workflow for ReaxKit.
This workflow provides utilities for reading and analyzing ReaxFF fort.13 files,
which store force-field training and optimization error metrics as a function
of training epoch.
It supports: - Extracting total force-field error values versus epoch. - Visualizing error convergence during force-field optimization. - Exporting error data to CSV for post-processing or comparison across runs.
The workflow is intended for monitoring ReaxFF parameter optimization and assessing convergence behavior in training or fitting workflows.
Available tasks
get
Examples
reaxkit fort13 get --save total_ff_error_vs_epoch.png
Options
| Flag | Description |
|---|---|
-h, --help |
show this help message and exit |
--file FILE |
Path to fort.13 file |
--plot |
Plot error vs epoch |
--save SAVE |
Save plot image to path |
--export EXPORT |
Export data to CSV file |