CREST
A conformer and rotamer ensemble sampling tool originating as an xTB driver, with workflows for conformational exploration, thermochemistry and solvation.
Where it fits
Generating diverse candidate structures before higher-level quantum-chemical refinement.
Limits and practical considerations
Sampling is not a guarantee of finding every relevant conformer; energetics depend on the underlying model.
Licensing and access
GNU LGPL distribution; connected computational engines retain their own licence terms.
Official documentation and project