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DrYe1109

MS-MCP

by DrYe1109

ms_gui_create_crystal_current

Builds a periodic crystal unit cell from lattice vectors and atom coordinates in the current GUI document. Used when no suitable CIF is available.

Instructions

Create or replace the current GUI document as a periodic crystal/unit cell from lattice parameters and atom coordinates. Before using this for a new crystal, first try ms_gui_find_cif_import_current against open CIF sources; use manual construction only when no reliable open CIF is found or the user provides credentials/API access for a restricted source. Do not add vacuum here unless the user explicitly requested vacuum in the initial cell parameters.

Input Schema

TableJSON Schema
NameRequiredDescriptionDefault
aYesLattice length a in Angstrom.
bYesLattice length b in Angstrom.
cYesLattice length c in Angstrom.
betaNo
alphaNo
atomsYesAtoms in fractional or Cartesian coordinates depending on coordinateType.
gammaNo
forceNewNo
exportFileNo
spaceGroupNoP1
ballAndStickNo
documentNameYes
calculateBondsNoFor periodic crystals this defaults to false to avoid incorrect cross-boundary bonding; use explicit bonding or a later targeted bond calculation when needed.
coordinateTypeNofractional
spaceGroupQualifierNo
useSpecialPositionsNo
specialPositionToleranceNo
Behavior3/5

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

With no annotations, the description should disclose behavioral traits. It says 'create or replace' implying mutation of the current document, but doesn't elaborate on side effects (e.g., overwriting existing content), permissions, or undo capabilities. It mentions the vacuum constraint, but lacks depth on other behaviors like forceNew or coordination type handling.

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 three sentences, each serving a distinct purpose: defining the action, providing usage priority, and setting a boundary. There is no redundancy or filler. It is front-loaded with the core purpose.

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 the complexity (17 parameters, no output schema, no annotations), the description is insufficient for complete agent understanding. It omits guidance on critical parameters like coordinate types, bond calculation, space group, and output handling. A more comprehensive description would cover these or reference documentation.

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 low (29%), so the description should add meaning for undocumented parameters. However, it only provides general context about vacuum and CIF alternatives, not explaining key params like a, b, c, atoms, coordinateType, spaceGroup, etc. This leaves agents guessing about parameter usage beyond what the schema provides.

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 'Create or replace the current GUI document as a periodic crystal/unit cell from lattice parameters and atom coordinates.' It specifies the resource (GUI document) and action (create/replace), and distinguishes from siblings like ms_gui_find_cif_import_current by directing users to that tool first.

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

Usage Guidelines5/5

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

The description explicitly advises to first try ms_gui_find_cif_import_current for new crystals, and to only use manual construction when no CIF is found or user provides credentials. It also warns against adding vacuum unless explicitly requested. This provides clear when-to-use and when-not-to-use guidance.

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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