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DrYe1109

MS-MCP

by DrYe1109

ms_gui_dmol3_optimize_current

Queue a DMol3 geometry optimization on the current GUI document and organize calculation outputs under a dedicated folder.

Instructions

Queue a DMol3 GeometryOptimization on the current GUI document and organize calculation outputs under a dedicated calculation name/folder.

Input Schema

TableJSON Schema
NameRequiredDescriptionDefault
coresNo
chargeNo
qualityNoMedium
exportFileNo
theoryLevelNoGGA
documentNameNo
extraSettingsNo
resultDocumentNodmol3_optimized.xsd
calculationNameNoDMol3_GeometryOptimization
Behavior2/5

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

Without annotations, the description carries full burden. It mentions queuing and output organization but does not disclose side effects, blocking behavior, error conditions, or any limitations. The agent lacks insight into what happens during execution.

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

Conciseness4/5

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

Single sentence, efficient and front-loaded with the core action. However, it could be slightly expanded without becoming verbose to cover parameter or usage hints.

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 9 parameters, no annotations, and sibling optimization tools, the description is incomplete. It does not address parameter roles, output behavior, or how the calculation name/folder is used. Lacks critical context for correct usage.

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

Parameters1/5

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

Schema description coverage is 0%, and the description does not explain any of the 9 parameters. No parameter is described beyond their schema types. The description adds no semantic value for 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?

The description clearly states it queues a DMol3 GeometryOptimization on the current GUI document and organizes outputs. The verb 'queue' and resource 'DMol3 GeometryOptimization' are specific, and it distinguishes from sibling tools like Forcite or CASTEP optimizations.

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

Usage Guidelines2/5

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

No guidance on when to use this tool versus alternatives (e.g., Forcite, CASTEP). No prerequisites (e.g., an open document) or conditions for use 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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