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fairchem-mcp

fairchem-mcp

by jkitchin
OverviewSchemaSourceRelated ServersDiscussionsAdmin
Python
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start_relaxation

Begin a geometry optimization job in the background with options for optimizer, convergence, cell relaxation, and step delay. Monitor progress via polling and adjust settings mid-run.

Instructions

Start a geometry optimization in the background; returns immediately.

Poll get_status to watch progress, and steer() to change fmax, switch optimizer, pause or abort mid-run. Set relax_cell=True to also relax the cell. step_delay (seconds) throttles steps — useful with fast calculators so you have time to observe and react between steps.

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": {
      "structure_id": "<structure_id>",
      "calculator_id": "<calculator_id>"
    },
    "name": "start_relaxation"
  }
}

Input Schema

NameRequiredDescriptionDefault
structure_idYes
calculator_idYes
optimizerNoFIRE
fmaxNo
stepsNo
relax_cellNo
step_delayNo

Schema Changelog

Changes observed during successful MCP inspections.

  1. First observedv0.1.0

TDQS

A4.1/5.0
Behavior4/5

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

With no annotations, the description carries the full burden. It discloses async behavior (returns immediately), background operation, and controls like relax_cell and step_delay. It does not disclose error handling or authentication needs, but key behavioral traits are conveyed.

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 two sentences, front-loaded with the main action. Every sentence provides essential information without waste, earning its place.

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?

Given 7 parameters, async nature, and no output schema, the description covers the main workflow (background, polling, steering) but omits error conditions, valid inputs for calculator_id, and return structure. Adequate but with clear gaps.

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

Parameters3/5

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

Schema coverage is 0%, so description must add meaning. It explicitly describes relax_cell and step_delay, but misses descriptions for structure_id, calculator_id, optimizer, fmax, and steps. Partial coverage adds some value but leaves gaps.

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 starts a geometry optimization in the background and returns immediately, using specific verb and resource. It distinguishes from sibling tools like steer and get_status by implying this is the initiation action.

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

Usage Guidelines4/5

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

The description provides clear context by mentioning to poll get_status for progress and use steer() for modifications, but does not explicitly state when to use this tool versus alternatives like start_md or start_minima_search.

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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