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arXiv · 2610.27572

RaspAssistant as an Agentic Framework for Automating Adsorption Simulation Research in Porous Materials

Marko Petković·Susanne Gooijer·José Manuel Vicent-Luna·Vlado Menkovski·Sofía Calero
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Abstract

Porous-material adsorption studies require coordinated structure preparation, force-field selection, simulation, validation, and interpretation, making end-to-end automation difficult. We test whether RaspAssistant, a hierarchical multi-agent framework, can carry an adsorption study from force-field preparation through validation and downstream separation analysis. Across twelve multi-agent workflow-reproduction runs spanning four adsorption and separation benchmarks, overall scores ranged from 8.50 to 10.00 on a rubric evaluating workflow correctness, simulation validity, and analysis consistency. In a separate eight-case force-field extraction benchmark, the mean weighted score was 0.967, combining parameter agreement and RASPA readiness. In open-ended studies, the system diagnosed and refined an acetylene force field and, after validating a CO$_2$ force field against MFI experiments, screened 197 pure-silica zeolites that passed automated input checks. These results demonstrate autonomous workflow execution after task specification and input provision: RaspAssistant coordinates, validates, adapts, and documents extended adsorption-simulation workflows while exposing model sensitivity and methodological limitations for expert review.

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Marko Petković, Susanne Gooijer, José Manuel Vicent-Luna, Vlado Menkovski, Sofía Calero. 2026-10-20. RaspAssistant as an Agentic Framework for Automating Adsorption Simulation Research in Porous Materials. https://arxiv.org/abs/2610.27572

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