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arXiv · 2509.10210

Towards Fully Automated Molecular Simulations: Multi-Agent Framework for Simulation Setup and Force Field Extraction

Marko Petković·Vlado Menkovski·Sofía Calero
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Abstract

Automated characterization of porous materials has the potential to accelerate materials discovery, but it remains limited by the complexity of simulation setup and force field selection. We propose a multi-agent framework in which LLM-based agents can autonomously understand a characterization task, plan appropriate simulations, assemble relevant force fields, execute them and interpret their results to guide subsequent steps. As a first step toward this vision, we present a multi-agent system for literature-informed force field extraction and automated RASPA simulation setup. Initial evaluations demonstrate high correctness and reproducibility, highlighting this approach's potential to enable fully autonomous, scalable materials characterization.

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Marko Petković, Vlado Menkovski, Sofía Calero. 2025-09-12. Towards Fully Automated Molecular Simulations: Multi-Agent Framework for Simulation Setup and Force Field Extraction. https://arxiv.org/abs/2509.10210

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