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load_structure

Load atomic structures from ASE-readable file formats such as CIF, XYZ, or POSCAR for simulation and analysis.

Instructions

Load a structure from any ASE-readable file (cif, xyz, traj, POSCAR, ...).

Input Schema

TableJSON Schema
NameRequiredDescriptionDefault
pathYes
indexNo-1
Behavior2/5

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

With no annotations provided, the description bears the full burden of disclosing behavioral traits. It only mentions the file format support (ASE-readable) but does not disclose potential errors, file size limits, or whether partial loading is supported (e.g., via 'index').

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?

The description is a single, front-loaded sentence that directly states the action and supported formats. No extraneous words.

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

Completeness2/5

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

Given two parameters, no output schema, and no annotations, the description is too brief. It does not explain the 'index' parameter, return value, or error behavior, making it incomplete for an agent to use correctly in complex scenarios.

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

Parameters2/5

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

The input schema has zero description coverage (0%), so the description must add meaning. It only mentions file types in the main description, but does not clarify the 'path' or 'index' parameters. The 'index' parameter (default '-1') is left unexplained—whether it selects a specific frame or uses last frame in a trajectory.

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?

The description clearly states the action ('Load'), the resource ('a structure'), and the source ('from any ASE-readable file (cif, xyz, traj, POSCAR, ...)'). It distinguishes this tool from siblings like 'build_structure' (which constructs structures) and 'load_model' (which loads ML models).

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?

The description implies usage for loading structures from supported file formats, but does not explicitly specify when to use this tool over alternatives like 'build_structure' or 'load_model'. No exclusions or prerequisites are mentioned.

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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