SimMOF: AI agent for Automated MOF Simulations
Metal-organic frameworks (MOFs) offer a vast design space, and as such, computational simulations play a critical role in predicting their structural and physicochemical properties. However, MOF simulations remain difficult to access because reliable analysis require expert decisions for workflow construction, parameter selection, tool interoperability, and the preparation of computational ready structures. Here, we introduce SimMOF, a large language model based multi agent framework that automates end-to-end MOF simulation workflows from natural language queries. SimMOF translates user requests into dependency aware plans, generates runnable inputs, orchestrates multiple agents to execut...
| Authors | Jaewoong Lee, Taeun Bae, Jihan Kim |
|---|---|
| Primary category | cs.AI |
| Published | 31 March 2026 |
| Last updated at source | 6 August 2026 |
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