Fort79 Workflow
CLI namespace: reaxkit fort79 <task> [flags]
fort.79 sensitivity-analysis workflow for ReaxKit.
This workflow provides tools for analyzing parameter sensitivities from
ReaxFF fort.79 files, which report how force-field parameters influence
training or objective-function errors.
It supports: - Identifying the most sensitive (or least sensitive) force-field parameter based on minimum and maximum sensitivity metrics. - Visualizing sensitivity evolution across epoch sets for a selected parameter. - Generating tornado plots that summarize parameter influence ranges (min, median, and max effects) across the force field. - Exporting processed sensitivity tables and subsets to CSV for downstream analysis or reporting.
The workflow is intended for diagnosing force-field training behavior, prioritizing parameters for refinement, and interpreting sensitivity-driven optimization results.
Available tasks
most-sensitive
Examples
reaxkit fort79 most-sensitive --plotreaxkit fort79 most-sensitive --export result.csv
Options
| Flag | Description |
|---|---|
-h, --help |
show this help message and exit |
--file FILE |
Path to fort.79 file. |
--plot |
Show plot interactively. |
--save SAVE |
Path or directory to save the plot image (resolved via resolve_output_path). |
--export EXPORT |
Export processed data to CSV (path or directory, resolved via resolve_output_path). |
tornado
Examples
reaxkit fort79 tornado --top 6 --save tornado.png --export tornado.csv
Options
| Flag | Description |
|---|---|
-h, --help |
show this help message and exit |
--file FILE |
Path to fort.79 file. |
--plot |
Show plot interactively. |
--save SAVE |
Path or directory to save the plot image (resolved via resolve_output_path). |
--export EXPORT |
Export processed data to CSV (path or directory, resolved via resolve_output_path). |
--top TOP |
Only show/export top-N widest spans (0 = show all). |
--vline VLINE |
Draw a vertical reference line at x = this value. |