Modular large language model agents for multi-task computational materials science

The integration of large language models (LLMs) with domain-specific computational tools provides a pathway to streamline and enhance materials science workflows. This paper introduces MatSciAgent, a multi-agent framework supporting tasks such as materials data retrieval, continuum simulation, crystal structure generation, and molecular dynamics simulation. At its core is a master agent that interprets user queries, identifies the task type, and delegates to task-specific agent(s) equipped with