Fort99 Workflow
CLI namespace: reaxkit fort99 <task> [flags]
fort.99 force-field training analysis workflow for ReaxKit.
This workflow provides tools for analyzing ReaxFF fort.99 files, which contain
energy-error data used during force-field training and validation.
It supports:
- Extracting and sorting ENERGY error tables from fort.99 files, with optional
CSV export for downstream analysis.
- Constructing energy–volume (EOS) relationships by combining fort.99 and
fort.74 data, enabling comparison between force-field and QM reference energies.
- Visualizing EOS curves and exporting the underlying data.
- Computing bulk moduli using a Vinet equation-of-state fit, based on selected
energy identifiers and data sources.
The workflow is intended to support force-field development, validation, and benchmarking by bridging ReaxFF training outputs with physically meaningful material properties.
Available tasks
bulk
Examples
reaxkit fort99 bulk --iden 'Al2N2_w_opt2'reaxkit fort99 bulk --iden Al2N2_w_opt2 --source qm
Options
| Flag | Description |
|---|---|
-h, --help |
show this help message and exit |
--fort99 FORT99 |
fort.99 file to use |
--fort74.md FORT74.MD |
fort.74 file to use |
--iden IDEN |
ENERGY identifier (iden1) to use for EOS fitting |
--source {ffield,qm} |
Energy source to use (ffield or qm) |
eos
Examples
reaxkit fort99 eos --iden all --save reaxkit_outputs/fort99/eos_plots/ --flip --export eos_plots.csvreaxkit fort99 eos --iden bulk_0 --save eos_bulk_0.png --export eos_bulk0.csv
Options
| Flag | Description |
|---|---|
-h, --help |
show this help message and exit |
--fort99 FORT99 |
Path to fort.99 file |
--fort74.md FORT74.MD |
Path to fort.74 (default: same directory as fort.99) |
--iden IDEN |
iden1 to include ('all' or specific e.g. bulk_0) |
--plot |
Show plots interactively |
--save SAVE |
Directory to save plots as |
--export EXPORT |
CSV file to export ENERGY vs volume table |
--flip |
Flip the sign of both QM and force-field energies before plotting |
get
Examples
reaxkit fort99 get --sort error --ascending --export fort99_sorted_data.csv
Options
| Flag | Description |
|---|---|
-h, --help |
show this help message and exit |
--file FILE |
Path to fort.99 file |
--sort SORT |
Column to sort by (e.g., error, ffield_value, qm_value) |
--ascending |
Sort ascending (default: descending) |
--export EXPORT |
CSV file to export the sorted table (optional) |