Fort13 Analyzer Analysis

fort.13 (training error) analysis utilities.

This module provides helper functions for extracting force-field training error values from a parsed ReaxFF fort.13 file via Fort13Handler.

Typical use cases include:

retrieving total force-field error versus epoch
extracting the error series for quick plotting or post-processing

`get_fort13_data(handler, epochs=None)`

Extract total force-field error for all or selected epochs from fort.13.

Works on

Fort13Handler — fort.13

Parameters:

Name	Type	Description	Default
`handler`	`Fort13Handler`	Parsed `fort.13` handler.	required
`epochs`	`list[int]`	Epoch numbers to include. If None, all epochs are returned.	`None`

Returns:

Type	Description
`DataFrame`	Error table with columns: `epoch` and `total_ff_error`.

Examples:

>>> from reaxkit.io.handlers.fort13_handler import Fort13Handler
>>> from reaxkit.analysis.per_file.fort13_analyzer import get_fort13_data
>>> h = Fort13Handler("fort.13")
>>> df = get_fort13_data(h, epochs=[1, 10, 50])