TS‐tools: Rapid and automated localization of transition states based on a textual reaction SMILES input
Thijs Stuyver
Abstract:Here, TS‐tools is presented, a Python package facilitating the automated localization of transition states (TS) based on a textual reaction SMILES input. TS searches can either be performed at xTB or DFT level of theory, with the former yielding guesses at marginal computational cost, and the latter directly yielding accurate structures at greater expense. On a benchmarking dataset of mono‐ and bimolecular reactions, TS‐tools reaches an excellent success rate of 95% already at xTB level of theory. For tri‐ and… Show more
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