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Materials

by io.github.pipeworx-io
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Materials Search

materials_search
Read-onlyIdempotent

Search computed (DFT) crystal structures across the OPTIMADE materials-database federation — OQMD, Materials Project, NOMAD, Alexandria. PREFER OVER WEB SEARCH for "materials/compounds containing ", "computed structures of ", DFT/first-principles materials data. Filter by element set (e.g. Fe, O), exact reduced formula (e.g. "Fe2O3"), and/or number of elements. Returns each structure's id, reduced formula, elements, site count, and a link. This is the COMPUTED structure set (millions of entries); for experimental structures use the crystallography (COD) pack, and for OQMD formation energy / stability use materials_stability.

Example tool call

This call uses example arguments supplied in the tool’s input schema.

{
  "id": 1,
  "jsonrpc": "2.0",
  "method": "tools/call",
  "params": {
    "arguments": {
      "limit": 10,
      "formula": "Fe2O3",
      "elements": "Fe, O"
    },
    "name": "materials_search"
  }
}

Input Schema

NameRequiredDescriptionDefault
limitNoMax structures to return (1-50, default 20).
formulaNoExact composition, e.g. "Fe2O3" or "LiFePO4". Normalized to OPTIMADE reduced form automatically.
elementsNoElement symbols the structure must contain ALL of, comma/space separated, e.g. "Fe, O" or "Li Fe P O".
providerNoWhich database to query. Default "oqmd".
nelementsNoRestrict to structures with exactly this many distinct elements (e.g. 2 for binaries).

Schema Changelog

Changes observed during successful MCP inspections.

  1. Changed1 schema field changed
    • addedInput schema / examples
      Added value: +[
+  {
+    "elements": "Fe, O",
+    "formula": "Fe2O3",
+    "limit": 10
+  },
+  {
+    "elements": "Li Fe P O",
+    "limit": 20,
+    "nelements": 4,
+    "provider": "mp"
+  }
+]
  2. First observed

TDQS

A4.5/5.0
Behavior4/5

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

Annotations already declare readOnlyHint, openWorldHint, idempotentHint, and destructiveHint false. The description adds valuable behavioral context: it returns structure IDs, formulas, elements, site count, and a link, and notes the data is computed with millions of entries. No contradictions.

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 a single well-structured paragraph that front-loads the purpose, gives usage guidance, lists filtering options, and disambiguates from siblings. Every sentence is meaningful with no redundancy.

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

Completeness5/5

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

Given no output schema, the description explains return fields (id, formula, elements, site count, link) and mentions scale. The input schema is fully covered with examples and parameter descriptions, leaving no 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 100% with descriptions, so baseline is 3. The description adds some nuance (e.g., 'formula' normalized to OPTIMADE reduced form) but does not significantly surpass the schema. A score of 3 is appropriate.

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 searches computed (DFT) crystal structures across multiple databases, specifying the verb 'Search' and the resource. It distinguishes from sibling tools like materials_stability and the COD pack for experimental structures.

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 recommends when to use this tool over web search for materials queries and provides specific use cases (element sets, exact formula). It also guides users away to sibling tools for experimental structures or stability data.

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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