Software and reproduction data for Algorithmic first-principles reaction discovery uncovers overlooked cubane transformations

Wataru Matsuoka, Taihei Oki, Kosaku Tanaka, Ren Yamada, Ruben Staub, Alexandre Varnek, Tsuyoshi Mita, Yu Harabuchi, Satoru Iwata, Satoshi Maeda

Reproduction data for the associated manuscript This record contains the software, input files, and precomputed data required to reproduce the calculations reported in Algorithmic first-principles reaction discovery uncovers overlooked cubane transformations The archive includes the VLA-PRO program package together with the input files and precomputed outputs required to reproduce the reaction-landscape interrogation and catalyst optimization calculations described in the manuscript. Detailed descriptions of the computational workflows are provided in the Supporting Information of the manuscript. The README files included in this archive describe the practical procedures for reproducing the calculations using the archived data. Publication Wataru Matsuoka, Taihei Oki, Kosaku Tanaka III, Ren Yamada, Ruben Staub, Alexandre Varnek, Tsuyoshi Mita, Yu Harabuchi, Satoru Iwata, and Satoshi Maeda Algorithmic first-principles reaction discovery uncovers overlooked cubane transformations ChemRxiv (2026) DOI: 10.26434/chemrxiv.15003539/v1 Contents Programs/ — VLA-PRO program package Reaction-landscape-interrogation-data/ — data required to reproduce Figure 2 Catalyst-optimization-reproduction-data/ — data required to reproduce Figure 3 Reaction-Mechanism-reproduction-data/— data required to reproduce Figure 4 Version note The archived programs are derived from the versions used in the manuscript calculations. Minor modifications were introduced after completion of the study to improve documentation, portability, and usability. These changes do not affect the reported results. Related record The neural network potential (NNP) used in this study is archived separately at DOI: 10.5281/zenodo.20094706

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