
dataset.zip and log.zip are the dataset and outputs for the bidirectional generative adversarial network - entropic path sampling (BGAN-EPS). The source code can be found at https://github.com/rshin1209/bgan_eps. dataset.zip includes post-TS trajectories (xyz format) and transition state structures (pdb format) for the following 4+2/6+4 cycloadditions: Diene/triene cycloaddition (i.e., dta) Tethered-diene/triene cycloaddition (i.e., dtb) NgnD-catalyzed Diels–Alder reaction (i.e., ngnd) SpnF-catalyzed Diels–Alder reaction (i.e., spnf) dataset.zip can be unzipped and directly used for the BGAN-EPS method. XXX_r2p_1 refers to 4+2-adduct and XXX_r2p_2 refers to 6+4-adduct. log.zip includes outputs of the BGAN-EPS for the above 4+2/6+4 cycloadditions. The graphing for entropic profiles and entropy decomposition analysis can also be found at Git Hub link.
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