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christopher2lllp3t-cell

materials-studio-mcp-moc

md_structure_preflight

Validate XSD or LAMMPS data files for structural, topology, type, cell, and charge errors before simulation.

Instructions

Check an XSD or LAMMPS data file for structural, topology, type, cell, and charge issues.

Input Schema

TableJSON Schema
NameRequiredDescriptionDefault
pathYes
charge_toleranceNo

Output Schema

TableJSON Schema
NameRequiredDescriptionDefault

No arguments

Behavior2/5

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

No annotations are provided, so the description carries full burden. The word 'Check' suggests a read-only operation, but it does not explicitly confirm that the tool makes no modifications, nor does it describe the output format, success/failure behavior, or any side effects. Given the absence of annotations, more behavioral disclosure is needed.

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, well-structured sentence that leads with the verb 'Check' and immediately conveys the resource and scope. There is no waste; every word contributes meaning.

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

Completeness3/5

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

The description gives the core purpose and file scope, and an output schema exists to document return values. However, it lacks context about when to run this preflight in a workflow, prerequisites (e.g., file accessibility), and how the results should be interpreted or acted upon. For a tool with no annotations and no parameter descriptions, this is an adequate but not complete description.

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?

Schema description coverage is 0%, so the description must compensate for the parameters. It mentions 'charge issues,' which loosely relates to 'charge_tolerance,' but it does not explain the meaning or acceptable range of that parameter, nor does it describe how 'path' should be specified (e.g., relative vs absolute, file types). The description provides only marginal value over the raw schema.

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 tool's function: checking XSD or LAMMPS data files for specific categories of issues (structural, topology, type, cell, charge). It uses a specific verb and resource, and the mention of these file formats and issue types distinguishes it from sibling preflight tools focused on other codes (e.g., CASTEP).

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 when to use this tool—whenever an XSD or LAMMPS data file needs a preflight check—but it does not explicitly contrast it with alternative preflight tools in the sibling list (e.g., ms_castep_fixed_profile_preflight, md_msi2lmp_preflight). No when-not-to-use or alternative guidance is provided.

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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