Energy

The Energy analysis follows path energy directly and can display it as a series or as a distribution. It is particularly useful because card settings let you switch components, units, and relative-energy views without rebuilding the analysis.

Adding the plot

1. Open Path Analyzer.
2. Choose Energy in Observable.
3. Choose a Path.
4. Click Add Energy Series or Add Energy Distribution.

Inputs

• No explicit atom selection is required.
• The chosen path must expose energy data.

Views

• Energy series: follow energy along the path or trajectory.
• Energy distribution: inspect the sampled energy distribution.

Key equations

For the relative views, Path Analyzer transforms the raw energy series \(E_i\) as follows:

\[ \Delta E_i^{\mathrm{first}}=E_i-E_0 \]

\[ \Delta E_i^{\mathrm{min}}=E_i-\min_j E_j \]

\[ E_i^{\mathrm{run-min}}=\min_{j\le i} E_j \]

Card settings

After creating the card, you can switch:

• Component: Potential, Kinetic, Total, or All energies
• View: Absolute, Relative to first, Relative to minimum, or Running minimum
• Unit: Auto, eV, kJ/mol, kcal/mol, or Hartree

Tip

• Use relative views when you care more about energy differences than about absolute offsets.
• If kinetic data are not available, Path Analyzer falls back to potential energy.
• Energy cards combine especially well with Custom scatter and Energy landscape.