This data set contains the simulation input files, scripts, and figures data belonging to the publication Kourosh Hasheminejad, Ygor Morais Jaques, Anneli Lepo, Alberto Scacchi, and Maria Sammalkorpi, "Molecular level dependencies of water permeability in di-block copolymer assemblies", Computational Materials Science, 2025. DOI: https://doi.org/10.1016/j.commatsci.2025.114046 Please cite the above publication when using this data set! This work was supported by Business Finland Co-Innovation grant No. 3767/31/2019 (M.S.) and the Academy of Finland through its Centres of Excellence Programme (2022-2029, LIBER) under project nos. 346111 and 364205 (M.S.) and Academy of Finland project no. 359180 (M.S). We are grateful for the support by FinnCERES Materials Bioeconomy Ecosystem. Computational resources by CSC IT Centre for Finland and RAMI -- RawMatters Finland Infrastructure are gratefully acknowledged. We also acknowledge CSC for awarding this project access to the LUMI supercomputer, owned by the EuroHPC Joint Undertaking, hosted by CSC (Finland) and the LUMI consortium through a CSC project call.

2025