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build_structure

Construct an ASE structure from a declarative specification, supporting bulk, molecule, and surface types with optional rattling.

Instructions

Build an ASE structure from a declarative spec and register it.

Examples: {"kind":"bulk","name":"Cu","crystalstructure":"fcc","a":3.6,"repeat":[2,2,2]} {"kind":"molecule","name":"H2O"} {"kind":"surface","name":"Pt","size":[2,2,4],"vacuum":10.0} Add "rattle": 0.1 to perturb positions (good for testing relaxation).

Input Schema

TableJSON Schema
NameRequiredDescriptionDefault
specYes
Behavior3/5

Does the description disclose side effects, auth requirements, rate limits, or destructive behavior?

No annotations provided, so description carries full burden. It mentions that adding 'rattle' perturbs positions, giving some behavioral context. However, it does not disclose side effects (e.g., overwriting existing structures), authentication requirements, or rate limits.

Agents need to know what a tool does to the world before calling it. Descriptions should go beyond structured annotations to explain consequences.

Conciseness5/5

Is the description appropriately sized, front-loaded, and free of redundancy?

Description is concise: one introductory sentence plus examples. No wasted words. Front-loaded with purpose. Every sentence adds value.

Shorter descriptions cost fewer tokens and are easier for agents to parse. Every sentence should earn its place.

Completeness4/5

Given the tool's complexity, does the description cover enough for an agent to succeed on first attempt?

Given complexity (nested object spec, no output schema), description provides examples covering key kinds and optional rattle. It mentions 'register it' but does not explain return value or registration effect. Slightly incomplete, but mostly adequate.

Complex tools with many parameters or behaviors need more documentation. Simple tools need less. This dimension scales expectations accordingly.

Parameters5/5

Does the description clarify parameter syntax, constraints, interactions, or defaults beyond what the schema provides?

Schema has 0% description coverage, but description compensates with detailed examples showing valid spec structures (kind, name, crystalstructure, etc.). This adds substantial meaning beyond the empty object schema, guiding correct parameter usage.

Input schemas describe structure but not intent. Descriptions should explain non-obvious parameter relationships and valid value ranges.

Purpose5/5

Does the description clearly state what the tool does and how it differs from similar tools?

Description clearly states 'Build an ASE structure from a declarative spec and register it', specifying verb, resource, and action. This distinguishes it from siblings like load_structure (load existing) and start_relaxation (run relaxation).

Agents choose between tools based on descriptions. A clear purpose with a specific verb and resource helps agents select the right tool.

Usage Guidelines3/5

Does the description explain when to use this tool, when not to, or what alternatives exist?

Description provides examples for bulk, molecule, surface kinds, showing usage context. However, it does not explicitly state when to use this tool versus alternatives, nor specify when not to use it (e.g., if structure already exists).

Agents often have multiple tools that could apply. Explicit usage guidance like "use X instead of Y when Z" prevents misuse.

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