Surface Adsorption and Geometry Evaluator (SAGE): An Interactive Workflow Platform for Standardized Surface Adsorption Screening

Abstract

Surface adsorption screening is widely used to prioritize catalytic materials, but practical screening often requires users to coordinate multiple software tools for structure preparation, slab construction, adsorption-site generation, geometry relaxation, and postprocessing. Here, we present the Surface Adsorption and Geometry Evaluator (SAGE), an interactive workflow application that standardizes these procedures within a single user-facing environment for reproducible surface adsorption screening. SAGE integrates structure import, slab preparation, geometry-based adsorption-site generation, machine-learning-assisted energy evaluation, postrelaxation interpretation, and export-ready result generation with traceable metadata. The application was demonstrated using representative metallic and oxide case studies. For seven fcc(111) metals, SAGE preserved the qualitative low-coverage ΔGH trend and binding-regime classification expected from the conventional hydrogen evolution reaction descriptor framework, demonstrating workflow-level consistency under the tested conditions. For oxide surfaces, SAGE provides a descriptor-oriented workflow that separately evaluates protonation- and adsorption-related surface descriptors under explicitly defined slab assumptions, as illustrated using a constrained Co3O4 example. Rather than introducing a new adsorption-energy model, SAGE provides a standardized and reproducible workflow for practical adsorption screening with traceable metadata and export-ready outputs, facilitating catalyst prioritization and reproducible adsorption studies across computational and experimental studies.