energy-diagram

Overview

Summary: Draw a state energy diagram directly from numeric values (no structure file, no ML/MM calculation).

mlmm energy-diagram only visualizes numbers you provide. It does not read PDB/XYZ structures and does not run thermochemistry (--thermo) or DFT (--dft) steps.

Minimal example

mlmm energy-diagram -i 0 12.5 4.3 -o energy.png

Output checklist

  • OUTPUT.(png|jpg|jpeg|svg|pdf) – the rendered energy diagram image

Common examples

  1. List string input.

mlmm energy-diagram -i "[-205.1, -190.4, -198.7]" -o energy.png

  1. X/Y labels.

mlmm energy-diagram -i 0 12.5 4.3 --label-x R TS P --label-y "ΔE (kcal/mol)" -o energy.png

Workflow

  1. Collect values from -i/--input (supports repeated flags, multiple values after one flag, and list-like strings).

  2. Parse all input values as floats and fail early if fewer than two values are provided.

  3. Parse optional --label-x values. If omitted, labels are auto-generated as S1, S2,…

  4. Validate label count (--label-x) against value count, then render the diagram.

  5. Save the image to -o/--output and print the saved path.

CLI options

Option

Description

Default

-i, --input TEXT...

Numeric values (multiple args or list-like string).

Required

-o, --output PATH

Output image path (.png/.jpg/.jpeg/.svg/.pdf).

energy_diagram.png

--label-x TEXT...

X-axis state labels. Count must match input value count.

S1, S2,...

--label-y TEXT

Y-axis label.

ΔE (kcal/mol)

See Also