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

• URL: http://arxiv.org/abs/2509.10210v1
• Date: Fri, 12 Sep 2025 12:56:47 GMT
• Title: Towards Fully Automated Molecular Simulations: Multi-Agent Framework for Simulation Setup and Force Field Extraction
• Authors: Marko Petković, Vlado Menkovski, Sofía Calero,
• Abstract summary: We propose a multi-agent framework in which agents can autonomously understand a characterization task, plan appropriate simulations, assemble relevant force fields, execute them and interpret their results to guide subsequent steps.<n>We present a multi-agent system for literature-informed force field extraction and automated RASPA simulation setup.
• Score: 3.188679717868913
• License: http://creativecommons.org/licenses/by-nc-sa/4.0/
• 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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