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Tutorials

This section contains step-by-step tutorials that build from a minimal “it runs” example to multi-file analysis and finally to a file-agnostic plotting workflow.

If you’re new, follow them in order.

Tutorial sequence

  1. 01 — Understanding the Quick Start
    What happens internally when you run a simple ReaxKit command (workflows → handlers → analyzers), and how to think about frame vs iter vs time.

  2. 02 — xmolout + fort.7: Coordination and multi-file analysis
    The first multi-file workflow: aligning geometry (xmolout) with chemistry (fort.7) to enable coordination-style analysis and spatial property visualization.

  3. 03 — Generating electric-field schedules (eregime.in)
    Input generation: producing reproducible eregime.in protocols (sinusoidal, smooth pulses, and arbitrary functions) for electric-field–driven simulations.

  4. 04 — Meta plotting with plotter
    A file-agnostic CLI plotting workflow for any tabular data (single, directed, dual-axis, tornado, 3D scatter, 2D heatmaps).

Tips

  • Start with sparse frame sampling, then refine.
  • Use frame for selection, and iter/time for interpretation and plots.
  • Keep raw outputs and generated inputs under version control when possible.
  • Examples: see examples for runnable scripts and mini demos.
  • ReaxFF file reference: see ReaxFF references for input/output file semantics.