Supporting dataset for anisotropic polarizability protein polarization-energy model: ALA fitting and 1L2Y test systems

This deposition provides the example datasets used in our protein polarization-energy workflow based on anisotropic atomic polarizabilities and bond-resolved electric-field descriptors. It includes (i) an alanine (ALA) fitting dataset used for parameter optimization and (ii) a PDB 1L2Y test dataset used for validating polarization-energy predictions on a protein system. The files are intended to be used with the accompanying code repository: [GITHUB_REPO_URL]. Please refer to the repository README for data format, preprocessing, and reproduction instructions.