SCOPE: A Chemically-Aware Workflow Automation Software for Molecules and Molecular Crystals

Large-scale computational chemistry studies increasingly rely on automated and reproducible workflows to explore chemical space.In practice, these workflows typically involve multiple tools for chemical representation, quantum chemistry jobs execution, and data analysis.However, these components are often disconnected, making it difficult to construct end-to-end computational pipelines that remain both cohesive and reproducible.Here we introduce SCOPE, an open-source Python framework for automating computational chemistry workflows involving molecules and molecular crystals.SCOPE integrates chemically aware representations of molecular systems, with workflow construction, HPC execution, and structured data management within a unified architecture.Chemical objects encode hierarchical relationships between atoms, ligands, molecules, and molecular crystals, enabling workflows and analyses that follow chemical intuition.Computational tasks are organized through a structured workflow model, while results are captured in dedicated state objects that enable automated analyses such as spectra and thermodynamic properties.The capabilities of SCOPE are illustrated through workflows involving a spin-crossover transition-metal complex and an azo-based molecular photoswitch.By combining chemical awareness with workflow automation, SCOPE enables reproducible computational pipelines and facilitates the generation of datasets for high-throughput and data-driven studies.