AI RESEARCH
SimMOF: AI agent for Automated MOF Simulations
arXiv CS.AI
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ArXi:2603.29152v1 Announce Type: new 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