start_minima_search
Finds multiple distinct low-energy geometries of a molecule by repeatedly biasing the potential energy surface to avoid previously found minima, then refining each candidate on the true surface.
Instructions
Search for multiple distinct relaxed geometries (local minima of the PES).
Repeatedly relaxes from the starting structure on a PES biased to repel the minima found so far, then polishes on the true PES. kernel is 'flooding' (Gaussian bumps; sigma in Å, amplitude in eV) or 'deflation' (inverse-distance poles). New minima are deduped by energy_tol (eV) + rmsd_tol (Å) and each is registered as a new structure. Poll get_status for n_found/target; get_results returns the distinct minima (structure_id + energy), sorted by energy. Steerable via steer abort/pause (and set_fmax/switch_optimizer mid-relaxation).
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| structure_id | Yes | ||
| calculator_id | Yes | ||
| n_minima | No | ||
| kernel | No | flooding | |
| optimizer | No | FIRE | |
| fmax | No | ||
| steps | No | ||
| sigma | No | ||
| amplitude | No | ||
| energy_tol | No | ||
| rmsd_tol | No | ||
| patience | No | ||
| step_delay | No |