Materials Project API — Molecules Summary

naftiko: 1.0.0-alpha2
info:
  label: Materials Project API — Molecules Summary
  description: 'Materials Project API — Molecules Summary. 1 operations. Lead operation: Get MoleculeSummaryDoc documents.
    Self-contained Naftiko capability covering one Materials Project business surface.'
  tags:
  - Materials Project
  - Molecules Summary
  created: '2026-05-19'
  modified: '2026-05-19'
binds:
- namespace: env
  keys:
    MATERIALS_PROJECT_API_KEY: MATERIALS_PROJECT_API_KEY
capability:
  consumes:
  - type: http
    namespace: materials-project-molecules-summary
    baseUri: ''
    description: Materials Project API — Molecules Summary business capability. Self-contained, no shared references.
    resources:
    - name: molecules-summary
      path: /molecules/summary/
      operations:
      - name: searchmoleculessummaryget
        method: GET
        description: Get MoleculeSummaryDoc documents
        outputRawFormat: json
        outputParameters:
        - name: result
          type: object
          value: $.
        inputParameters:
        - name: molecule_ids
          in: query
          type: string
          description: Comma-separated list of molecule_ids to query on
        - name: formula
          in: query
          type: string
          description: Query by alphabetical formula. A comma delimited string list of alphabetical formulas can also be provided.
        - name: chemsys
          in: query
          type: string
          description: A comma delimited string list of chemical systems. Wildcards for unknown elements only supported for
            single chemsys queries
        - name: elements
          in: query
          type: string
          description: Query by elements in the material composition as a comma-separated list
        - name: exclude_elements
          in: query
          type: string
          description: Query by excluded elements in the material composition as a comma-separated list
        - name: has_props
          in: query
          type: string
          description: Comma-delimited list of possible properties given by HasPropsEnum to search for.
        - name: charge
          in: query
          type: string
          description: Query by molecular charge
        - name: spin_multiplicity
          in: query
          type: string
          description: Query by molecular spin multiplicity.
        - name: inchi
          in: query
          type: string
          description: International chemical identifier (InChI) string for this molecule
        - name: inchi_key
          in: query
          type: string
          description: Hash of the InChI, also known as the InChI-key
        - name: species_hash
          in: query
          type: string
          description: Graph hash augmented with node species
        - name: coord_hash
          in: query
          type: string
          description: Graph hash augmented with node XYZ coordinates
        - name: _page
          in: query
          type: integer
          description: Page number to request (takes precedent over _limit and _skip).
        - name: _per_page
          in: query
          type: integer
          description: Number of entries to show per page (takes precedent over _limit and _skip). Limited to 1000.
        - name: _skip
          in: query
          type: integer
          description: Number of entries to skip in the search.
        - name: _limit
          in: query
          type: integer
          description: Max number of entries to return in a single query. Limited to 1000.
        - name: nelements_max
          in: query
          type: string
          description: Query for maximum value of nelements
        - name: nelements_min
          in: query
          type: string
          description: Query for minimum value of nelements
        - name: nelements
          in: query
          type: string
          description: Query for nelements being equal to an exact value
        - name: nelements_not_eq
          in: query
          type: string
          description: Query for nelements being not equal to an exact value
        - name: nelements_eq_any
          in: query
          type: string
          description: Query for nelements being any of these values. Provide a comma separated list.
        - name: nelements_neq_any
          in: query
          type: string
          description: Query for nelements being not any of these values.                             Provide a comma separated
            list.
        - name: _sort_fields
          in: query
          type: string
          description: Comma delimited fields to sort with. Prefixing '-' to a field will force a sort in descending order.
        - name: _fields
          in: query
          type: string
          description: 'Fields to project from MoleculeSummaryDoc as a list of comma separated strings.                    Fields
            include: `charge` `spin_multiplicity` `natoms` `elemen'
        - name: _all_fields
          in: query
          type: boolean
          description: Include all fields.
    authentication:
      type: apikey
      key: X-API-KEY
      value: '{{env.MATERIALS_PROJECT_API_KEY}}'
      placement: header
  exposes:
  - type: rest
    namespace: materials-project-molecules-summary-rest
    port: 8080
    description: REST adapter for Materials Project API — Molecules Summary. One Spectral-compliant resource per consumed
      operation, prefixed with /v1.
    resources:
    - path: /v1/molecules/summary
      name: molecules-summary
      description: REST surface for molecules-summary.
      operations:
      - method: GET
        name: searchmoleculessummaryget
        description: Get MoleculeSummaryDoc documents
        call: materials-project-molecules-summary.searchmoleculessummaryget
        with:
          molecule_ids: rest.molecule_ids
          formula: rest.formula
          chemsys: rest.chemsys
          elements: rest.elements
          exclude_elements: rest.exclude_elements
          has_props: rest.has_props
          charge: rest.charge
          spin_multiplicity: rest.spin_multiplicity
          inchi: rest.inchi
          inchi_key: rest.inchi_key
          species_hash: rest.species_hash
          coord_hash: rest.coord_hash
          _page: rest._page
          _per_page: rest._per_page
          _skip: rest._skip
          _limit: rest._limit
          nelements_max: rest.nelements_max
          nelements_min: rest.nelements_min
          nelements: rest.nelements
          nelements_not_eq: rest.nelements_not_eq
          nelements_eq_any: rest.nelements_eq_any
          nelements_neq_any: rest.nelements_neq_any
          _sort_fields: rest._sort_fields
          _fields: rest._fields
          _all_fields: rest._all_fields
        outputParameters:
        - type: object
          mapping: $.
  - type: mcp
    namespace: materials-project-molecules-summary-mcp
    port: 9090
    transport: http
    description: MCP adapter for Materials Project API — Molecules Summary. One tool per consumed operation, routed inline
      through this capability's consumes block.
    tools:
    - name: get-moleculesummarydoc-documents
      description: Get MoleculeSummaryDoc documents
      hints:
        readOnly: true
        destructive: false
        idempotent: true
      call: materials-project-molecules-summary.searchmoleculessummaryget
      with:
        molecule_ids: tools.molecule_ids
        formula: tools.formula
        chemsys: tools.chemsys
        elements: tools.elements
        exclude_elements: tools.exclude_elements
        has_props: tools.has_props
        charge: tools.charge
        spin_multiplicity: tools.spin_multiplicity
        inchi: tools.inchi
        inchi_key: tools.inchi_key
        species_hash: tools.species_hash
        coord_hash: tools.coord_hash
        _page: tools._page
        _per_page: tools._per_page
        _skip: tools._skip
        _limit: tools._limit
        nelements_max: tools.nelements_max
        nelements_min: tools.nelements_min
        nelements: tools.nelements
        nelements_not_eq: tools.nelements_not_eq
        nelements_eq_any: tools.nelements_eq_any
        nelements_neq_any: tools.nelements_neq_any
        _sort_fields: tools._sort_fields
        _fields: tools._fields
        _all_fields: tools._all_fields
      outputParameters:
      - type: object
        mapping: $.