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Figure 2. Model-harness-skill framework and executable workflow of computational materials agents. (A) Model-harness-skill framework. The model supports reasoning and generation, the harness controls the workflow, and domain skills execute actions through materials databases, structure tools, simulation codes, parsers, validators, and analysis tools; (B) Executable workflow loop. A materials request is converted into a computational task. Domain software executes the task, whose outputs and error messages are then evaluated. Feedback determines whether the task is revised, accepted, or stopped. The figure was assembled by the authors using Microsoft PowerPoint and the generic graphical symbols were selected from the built-in Microsoft 365 icon library.