materials-studio-mcp-moc

md_g01_qualification_vertical

Run a bounded qualification workflow for molecular dynamics simulations, transforming Materials Studio input into LAMMPS and VMD outputs for validation.

Instructions

Run only the bounded G01 MS -> LAMMPS -> VMD qualification workflow.

Tool call template

Replace each placeholder with a value matching the input schema. Only required parameters are included; add optional parameters as needed.

{
  "id": 1,
  "jsonrpc": "2.0",
  "method": "tools/call",
  "params": {
    "arguments": {
      "project_id": "<project_id>",
      "input_xsd": "<input_xsd>"
    },
    "name": "md_g01_qualification_vertical"
  }
}

Input Schema

Name	Required	Description	Default
`dry_run`	No
`input_xsd`	Yes
`nvt_steps`	No
`project_id`	Yes
`random_seed`	No
`timestep_fs`	No
`input_sha256`	No
`projects_root`	No
`forcefield_off`	No
`forcefield_file`	No
`timeout_seconds`	No
`confirmation_token`	No
`temperature_kelvin`	No
`minimization_iterations`	No

Output Schema

Name	Required	Description	Default
No arguments

Schema Changelog

Changes observed during successful MCP inspections.

First observedv0.1.0Aug 3, 2026

TDQS

C2.7/5.0

Behavior2/5

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

No annotations are provided, so the description carries the full burden of behavioral disclosure. It names the workflow steps (MS, LAMMPS, VMD) but does not disclose side effects, input/output behavior, prerequisites, failure modes, or safety aspects. The description adds only minimal context beyond the tool name.

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?

The description is a single sentence that is front-loaded and contains no filler. It is appropriately concise, though it could add a bit more detail without becoming verbose. The structure is clear and easy to skim.

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

Completeness1/5

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

For a tool with 14 parameters, 0% schema coverage, no annotations, and no explanation of outputs or side effects, the description is severely incomplete. An output schema exists but is not referenced in the description, and the agent has no way to understand the tool's workflow behavior, parameter meanings, or proper use context.

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 provides no information about any of the 14 parameters. The schema itself only has parameter titles and defaults, which are not self-explanatory for many parameters like 'input_sha256' or 'forcefield_off'. The description fails to compensate for the lack of parameter documentation.

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 a specific action ('Run'), a specific resource ('bounded G01 MS -> LAMMPS -> VMD qualification workflow'), and the scope ('only'). It distinguishes itself from sibling tools by naming the exact pipeline and bounded nature, which is more specific than generic workflow names.

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 explicit guidance is given on when to use this tool versus alternatives. The word 'only' implies it should be used for this specific bounded workflow, but there is no mention of when not to use it or which sibling tools might be preferred for other scenarios.

Agents often have multiple tools that could apply. Explicit usage guidance like "use X instead of Y when Z" prevents misuse.

Deploy Server