Active learning meets metadynamics: automated workflow for reactive machine learning interatomic potentials

2 reaction between fluoride and chloromethane in implicit water, the methyl shift of 2,2-dimethylisoindene in the gas phase, and a glycosylation reaction in explicit dichloromethane solution, where competitive pathways exist. The proposed training strategy yields accurate and stable MLIPs for all three cases, highlighting its versatility for modelling reactive processes.