RESEARCH USE
Where CREST fits
Check the input structure, total charge, and unpaired-electron count, then select a sampling procedure and energy method that match the system and study objective. Generate and sort conformer, rotamer, or related structure ensembles. Preserve random seeds, temperature, solvent, constraints, sampling and clustering thresholds, CREST and backend versions, and refine consequential structures with a higher-level method.
Research tasks
- Search low-energy molecular conformers and rotamers
- Explore protonation, tautomeric, or noncovalent aggregate structures
- Prepare structure ensembles for thermochemistry or higher-level calculations
What to evaluate before use
- Sampling does not prove that every relevant minimum was found. Initial structures, the potential-energy model, simulation length, constraints, and deduplication thresholds all shape the ensemble.
- Relative energies from a lower-level method can reorder after refinement. Complex bonding, metal centers, and multiple protonation states need problem-specific validation.
Verification note
This entry summarizes the resource's role without assessing scientific accuracy or endorsing its outputs. Features and terms can change; consult the official source before adopting it for consequential work.
conformer samplingmolecular ensembles
Last verified: 2026-09-19
Source: official documentation ↗