Analysis API

This section documents ReaxKit analysis tasks in the current task-based API layout. Each page describes request/result models and task behavior for one analysis module.

Structure

Analysis docs are grouped by domain:

• active_sites
• connectivity
• control
• electrostatics
• force_field
• kinematics
• molecular_analysis
• params
• timeseries
• trajectory

Module Index

Active Sites

• events
• models
• structural

Connectivity

• connectivity
• coordination
• hybridization

Control

• control

Electrostatics

• charges
• electrostatics

Force Field

• diagnostics
• force_field
• MM_summary
• optimization_progress
• report
• trainset

Kinematics

• kinematics

Molecular Analysis

• isomer_detection
• molecular_analysis

Params

• params

Time Series

• geometry_optimization
• timeseries

Trajectory

• diffusivity
• dihedral
• msd
• rdf
• relabel
• voronoi