# `pdb2reaction trj2fig`

```text

Usage: pdb2reaction trj2fig [OPTIONS] [EXTRA_OUTS]...

  Plot ΔE or E from an XYZ trajectory and export figure/CSV.

Options:
  --help-advanced                 Show all options (including advanced settings)
                                  and exit.
  -i, --input FILE                XYZ trajectory file.  [required]
  -o, --out FILE                  Output file(s). You can repeat -o and/or list
                                  extra filenames after options
                                  (.png/.jpg/.jpeg/.html/.svg/.pdf/.csv). If
                                  nothing is given, defaults to energy.png.
  --unit [kcal|hartree]           Energy unit.
  -r, --reference TEXT            Reference: 'init' (initial frame; last frame
                                  if --reverse-x), 'None' (absolute E), or an
                                  integer index.
  -q, --charge INTEGER            Total charge. Triggers energy recomputation
                                  when supplied.
  -m, --multiplicity INTEGER      Spin multiplicity (2S+1). Triggers energy
                                  recomputation when supplied.
  --reverse-x / --no-reverse-x    Reverse the x-axis (last frame on the left).
                                  [default: no-reverse-x]
  -b, --backend [uma|orb|mace|aimnet2]
                                  MLIP backend.  [default: uma]
  --solvent TEXT                  Implicit solvent name for xTB correction (e.g.
                                  'water'). 'none' to disable.  [default: none]
  --solvent-model [alpb|cpcmx]    xTB solvent model.  [default: alpb]
  --out-json / --no-out-json      Write machine-readable result.json to the
                                  output directory.  [default: no-out-json]
  -h, --help                      Show this message and exit.
```
