Use this skill for bounded xTB screening, optimization, Hessian checking, and ensemble pruning when the main objective is to cheaply rank or clean up molecular candidates before higher-level calculations.
Use this skill when xTB is the main execution layer for one bounded molecular screening episode.
xtb_run_batch in the cheapest mode that can answer the current decision.analyze_xtb_results immediately after collection.filter_conformer_ensemble.extract_optimized_molecules before handing off downstream.xtb_run_batchanalyze_xtb_resultsfilter_conformer_ensembleextract_optimized_moleculesmode="sp" only for ranking when geometry quality is already acceptable.mode="opt" before comparing structures whose geometries may differ materially.mode="hess" when you need a quick imaginary-frequency sanity check on a candidate TS or minimum.Return: