Korotenko, VasiliiVasiliiKorotenkoSmirnova, IrinaIrinaSmirnovaGurikov, PavelPavelGurikov2026-09-072026-06-102026-09-07https://hdl.handle.net/11420/64624This dataset contains the Python source code used for three-dimensional cellular automata simulations of polymer structural response to solvent quality. The repository includes simulation scripts, post-processing and visualization tools, automated tests, analysis scripts, and workflows for reproducing the reported figures and simulation datasets. The model describes polymer segments and solvent on a three-dimensional cubic lattice using local polymer-solvent exchange moves, fixed chain connectivity, excluded volume, bond-crossing rejection, nearest-neighbor interactions, and Metropolis-type acceptance. Poor-, theta-like-, and good-solvent conditions are controlled through the polymer-solvent interaction energy. The repository includes README documentation, software dependencies, reproducibility instructions, random seeds, source-code checksums, and scripts for reproducing the complete simulation-to-figure workflow. The source code is released under the MIT License.enhttps://mit-license.org/cellular automatalattice polymer modelsolvent qualitypolymer conformationMonte Carlo simulationNatural Sciences and Mathematics::530: PhysicsSource Code10.15480/882.18191Gurikov, PavelPavelGurikovSmirnova, IrinaIrinaSmirnova