2026-10-14T08:17:53Z https://api.figshare.com/v2/oai

oai:figshare.com:article/33819166 2026-09-15T19:15:29Z portal_1197 item_type_3 month_year_09_2026

Data for Simple position and orientation preconditioning scheme for minimum energy path calculations Christopher Robertson (6095033) Scott Habershon (1263891) Molecular orbitals Reaction mechanisms (Chemistry) Chemical kinetics -- Mathematical models Migrated from ePrints Minimum-energy path (MEP) calculations, such as those typified by the nudged elastic band method, require input of reactant and product molecular configurations at initialization. In the case of reactions involving more than one molecule, generating initial reactant and product configurations requires careful consideration of the relative position and orientations of the reactive molecules in order to ensure that the resulting MEP calculation proceeds without converging on an alternative reaction-path, and without requiring excessive numbers of optimization iterations; as such, this initial system set-up is most commonly performed “by hand”, with an expert user arranging reactive molecules in space to ensure that the following MEP calculation runs smoothly. In this Article, we introduce a simple preconditioning scheme which replaces this labour-intensive, human-knowledge-based step with an automated deterministic computational scheme. In our approach, initial reactant and product configurations are generated such that steric hindrance between reactive molecules is minimized in the reactant and product configurations, while also simultaneously requiring minimal structural differences between the reactants and products. The method is demonstrated using a benchmark test-set >3400 organic molecular reactions, where comparison of the reactant/product configurations generated using our approach compare very well to initial configurations which were generated on an ad hoc basis.<br><br>Data record consists of two ASCII data files in plain text format, corresponding to figure 3 and figure 4 in the related publication. 2026-09-15T19:15:29Z Dataset Dataset 10.82444/warw.33819166.v1 https://figshare.com/articles/dataset/Data_for_Simple_position_and_orientation_preconditioning_scheme_for_minimum_energy_path_calculations/33819166 CC BY 4.0