A Modular Web Platform for Porphyrin Molecular Design and UV-Vis-NIR Spectral Prediction in the Photosciences

We present a modular, web-based computational platform for automated porphyrin molecular design and electronic absorption spectrum prediction, deployed at www.beyondphoton.com, which integrates molecular construction, structural optimization, orbital energy prediction, and spectral simulation into a continuous and reproducible workflow. The system is implemented as four interconnected yet independently operable Flask applications that communicate through lightweight JSON data exchange, enabling seamless data transfer while preserving transparency at each computational stage. Users can design novel porphyrin derivatives through visualized substituent selections or direct SMILES input, perform geometry optimization and structural visualization, predict frontier molecular orbital energies using semiempirical and machine learning approaches, and generate normalized UV-Vis-NIR absorption spectra based on the Gouterman four-orbital model with empirical correction and Gaussian broadening. Interactive spectral visualization, automated peak annotation, and batch-exportable data formats are provided to facilitate rapid analysis and downstream research use. By decoupling complex photophysical property predictions into traceable and interoperable modules, this platform addresses common fragmentation issues in existing computational chemistry tools and offers a scalable, useroriented solution for the research development of porphyrin photophysics and related photoscience applications.