Data for "Surprising dynamics phenomena in Diels–Alder reaction of C₆₀ uncovered with AI".

Active learning of Diels–Alder reaction of (1) ethene + 1,3-butadiene, (2) C60 + 2,3-dimethyl-1,3-butadiene, (3) C60 + 1,3-butadiene. Files description: In video.zip, there are videos of trajectories of direct reactions and roaming. In c60_data_code.zip, there are active learnings of ethene + 1,3-butadiene and C60 + 2,3-dimethyl-1,3-butadiene. AL models, training sets, quasi-classical trajectories and analyses are included. In c60_butadiene_data_code.zip, there is active learning C60 + 1,3-butadiene. AL models, training sets, quasi-classical trajectories and analyses are included. In ref_roaming_traj.zip, there are 5 roaming trajectories at the reference level (UB3LYP-D4/6-31G*).