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Nour-elhaq

SciMCP

by Nour-elhaq

lammps_nematic_vs_z

Compute the nematic order parameter S(z) profile along the z-axis by binning particle quaternions by z-coordinate, revealing alignment variations near surfaces or interfaces.

Instructions

Compute nematic alignment profile S(z) along the z-axis.

Bins particles by z-coordinate and computes S in each bin, useful for studying alignment near surfaces or interfaces.

Args: quaternions_json: JSON string with shape (N, 4) quaternion data. z_positions_json: JSON string with shape (N,) z-coordinates. n_bins: Number of bins along z.

Input Schema

TableJSON Schema
NameRequiredDescriptionDefault
n_binsNo
quaternions_jsonYes
z_positions_jsonYes

Output Schema

TableJSON Schema
NameRequiredDescriptionDefault
resultYes
Behavior4/5

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

No annotations exist, so description carries the full burden. It discloses the algorithmic behavior ('bins particles by z-coordinate and computes S in each bin') and clearly signals a pure compute operation. It does not explicitly state absence of side effects, but the verb 'compute' and the context make this reasonably transparent.

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 concise and front-loaded with the main purpose. The Args section is structured and each entry provides essential information without unnecessary verbosity. Every sentence earns its place.

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

Completeness5/5

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

The tool has a moderate complexity (3 params, JSON parsing) and an output schema is present. The description covers the algorithm, the parameter formats, and the use case. No major gaps remain; return values are handled by the output schema.

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 description coverage is 0%, but the description fully compensates. It explains the exact shape of both JSON strings ('shape (N, 4) quaternion data' and 'shape (N,) z-coordinates') and clarifies n_bins. This adds significant meaning beyond the raw schema types.

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 explicitly states 'Compute nematic alignment profile S(z) along the z-axis' with a specific verb, resource (S(z)), and scope. It distinguishes itself from siblings like lammps_nematic_vs_time and lammps_nematic_order by specifying spatial binning along z.

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

Usage Guidelines4/5

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

Provides clear context with 'useful for studying alignment near surfaces or interfaces,' implying when to use it. However, it does not explicitly mention alternatives or exclusion criteria, so it misses a direct when-not or comparison to sibling tools.

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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