Automating Computational Chemistry Workflows via OpenClaw and Domain-Specific Skills

Résumé fourni par la source

This work presents a decoupled framework for multistep computational chemistry automation built on OpenClaw. OpenClaw serves as the general-purpose agent for task coordination and supervision. Planning skills externalize task descriptions into executable task specifications, domain skills provide computational chemistry procedures, and the DPDispatcher skill grounds computation in heterogeneous HPC environments. In a methane oxidation reactive MD case study, the framework coordinated cross-tool execution, supported bounded recovery from runtime failures, and extracted reaction networks.