materials-studio-mcp-moc

md_convert_to_lammps_checked

Convert validated Materials Studio CAR/MDF files and forcefield to LAMMPS format, ensuring file integrity via SHA-256 hashes.

Instructions

Convert a hash-bound project CAR/MDF pair with a hash-bound msi2lmp forcefield.

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_directory": "<project_directory>",
      "car_path": "<car_path>",
      "car_sha256": "<car_sha256>",
      "mdf_path": "<mdf_path>",
      "mdf_sha256": "<mdf_sha256>",
      "forcefield_file": "<forcefield_file>",
      "forcefield_sha256": "<forcefield_sha256>",
      "forcefield_class": "<forcefield_class>",
      "output_slot": "<output_slot>",
      "idempotency_key": "<idempotency_key>"
    },
    "name": "md_convert_to_lammps_checked"
  }
}

Input Schema

Name	Required	Description	Default
`dry_run`	No
`car_path`	Yes
`mdf_path`	Yes
`car_sha256`	Yes
`mdf_sha256`	Yes
`output_slot`	Yes
`forcefield_file`	Yes
`idempotency_key`	Yes
`timeout_seconds`	No
`forcefield_class`	Yes
`forcefield_sha256`	Yes
`project_directory`	Yes
`confirmation_token`	No

Output Schema

Name	Required	Description	Default
No arguments

Schema Changelog

Changes observed during successful MCP inspections.

First observedv0.1.0Aug 3, 2026

TDQS

C2/5.0

Behavior1/5

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

With no annotations provided, the description carries the full burden of disclosing side effects and safety behavior. It only says 'Convert' and mentions 'hash-bound', implying integrity checks, but it does not state whether the tool writes files, modifies the project, requires confirmation, or is irreversible. The presence of confirmation_token, idempotency_key, and dry_run parameters hints at safety mechanisms, but the description ignores them entirely.

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

Conciseness3/5

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

The description is a single, grammatically complete sentence with no wasted words, and the verb 'Convert' is front-loaded. However, it is under-specified for a tool of this complexity; it lacks any sub-clauses or structure to convey important context, making it feel sparse rather than effectively concise. It is better than a tautology but still not sufficiently informative.

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?

The tool has 13 parameters, 10 required, and includes security-sensitive fields like hashes, confirmation_token, and idempotency_key. The description provides almost no operational context, such as what triggers this conversion, what the output is used for, or what checks are performed. Even if an output schema exists, the description still fails to give the agent enough information to decide when and how to use the tool.

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%, so the description must compensate by explaining at least the key parameters. It does not explain project_directory, car_path, mdf_path, forcefield_file, output_slot, hashes, dry_run, timeout_seconds, forcefield_class, confirmation_token, or idempotency_key. The only hint is 'CAR/MDF pair' and 'forcefield', which map to some file parameters but add no real semantic value beyond the schema titles.

Input schemas describe structure but not intent. Descriptions should explain non-obvious parameter relationships and valid value ranges.

Purpose4/5

Does the description clearly state what the tool does and how it differs from similar tools?

The description states the tool converts a CAR/MDF pair with a forcefield, which clearly identifies the action and the resources involved. However, the output format (LAMMPS) is only implied by the tool name, not stated in the description, and the phrase 'hash-bound' is ambiguous to someone unfamiliar with the workflow. It does distinguish from sibling tools like md_export_xsd_to_car_mdf_checked, which handles the reverse conversion, but the description alone doesn't fully clarify the tool's role.

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

Usage Guidelines1/5

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

The description gives no guidance on when to use this tool, what prerequisites are needed (e.g., a valid project directory, hash-bound files), or what steps precede or follow it. It does not mention alternatives or exclusions, and there is no context about workflow integration. This is a critical gap for a tool with many sibling tools.

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

Deploy Server