A Modular Platform for Porphyrin Molecular Design and UV-Vis-NIR Spectral Prediction.

Porphyrin and related tetrapyrrole chromophores underpin broad applications in photochemistry, photomedicine, catalysis, and functional materials, yet practical workflows that connect molecular design, geometry optimization, orbital-energy prediction, and absorption spectrum prediction remain fragmented across separate computational tools. Here, we report BeyondPhoton, a modular web- and software-based platform that enables automated porphyrin molecular design and electronic absorption spectral prediction within a single continuous workflow. Four interconnected but independently operable Flask applications communicate through lightweight JSON data exchange, allowing users to proceed from de novo molecular construction or direct SMILES input to geometry optimization, structural visualization, frontier molecular orbital energy prediction, and UV-Vis-NIR spectral simulation without manual file conversion. Predicted HOMO-1, HOMO, LUMO, and LUMO+1 energies are translated into By, Bx, Qy, and Qx transitions using the Gouterman four-orbital model with empirical correction and Gaussian broadening. Interactive visualization, automated peak annotation, and batch-exportable data formats support rapid screening and downstream analysis. This integrated platform organizes porphyrin spectral prediction into transparent modules, reducing workflow fragmentation and providing a scalable computational infrastructure for tetrapyrrole molecular design in photoscience applications.