Skip to content

Class: Simulation

A DataGeneratingActivity in which a catalyst, catalytic material, or

catalytic process is modelled computationally.

__

The simulation software is linked via carried_out_by as a Software agent.

The simulation method (protocol) is linked via realized_plan using a

SimulationMethod instance. The catalyst model or reaction being simulated

is linked via evaluated_entity or evaluated_activity.

__

The specific simulation type is expressed via rdf_type (e.g. coremeta4cat:DFT,

NCIT:C18097 for molecular dynamics), following DCAT-AP-PLUS Pattern 3.

URI: NCIT:C48936

 classDiagram
    class Simulation
    click Simulation href "../../classes/Simulation/"
      DataGeneratingActivity <|-- Simulation
        click DataGeneratingActivity href "../../classes/DataGeneratingActivity/"

      Simulation : calculated_property





        Simulation --> "1..*" CalculatedProperty : calculated_property
        click CalculatedProperty href "../../classes/CalculatedProperty/"



      Simulation : carried_out_by





        Simulation --> "* _recommended_" AgenticEntity : carried_out_by
        click AgenticEntity href "../../classes/AgenticEntity/"



      Simulation : description

      Simulation : evaluated_activity





        Simulation --> "* _recommended_" EvaluatedActivity : evaluated_activity
        click EvaluatedActivity href "../../classes/EvaluatedActivity/"



      Simulation : evaluated_entity





        Simulation --> "* _recommended_" EvaluatedEntity : evaluated_entity
        click EvaluatedEntity href "../../classes/EvaluatedEntity/"



      Simulation : had_input_activity





        Simulation --> "* _recommended_" Activity : had_input_activity
        click Activity href "../../classes/Activity/"



      Simulation : had_input_entity





        Simulation --> "* _recommended_" Entity : had_input_entity
        click Entity href "../../classes/Entity/"



      Simulation : had_output_entity





        Simulation --> "* _recommended_" Entity : had_output_entity
        click Entity href "../../classes/Entity/"



      Simulation : has_part





        Simulation --> "*" Activity : has_part
        click Activity href "../../classes/Activity/"



      Simulation : has_qualitative_attribute





        Simulation --> "* _recommended_" QualitativeAttribute : has_qualitative_attribute
        click QualitativeAttribute href "../../classes/QualitativeAttribute/"



      Simulation : has_quantitative_attribute





        Simulation --> "* _recommended_" QuantitativeAttribute : has_quantitative_attribute
        click QuantitativeAttribute href "../../classes/QuantitativeAttribute/"



      Simulation : id

      Simulation : occurred_in





        Simulation --> "0..1" Surrounding : occurred_in
        click Surrounding href "../../classes/Surrounding/"



      Simulation : other_identifier





        Simulation --> "*" Identifier : other_identifier
        click Identifier href "../../classes/Identifier/"



      Simulation : part_of





        Simulation --> "*" Activity : part_of
        click Activity href "../../classes/Activity/"



      Simulation : rdf_type





        Simulation --> "0..1 _recommended_" DefinedTerm : rdf_type
        click DefinedTerm href "../../classes/DefinedTerm/"



      Simulation : realized_plan





        Simulation --> "1" SimulationMethod : realized_plan
        click SimulationMethod href "../../classes/SimulationMethod/"



      Simulation : software_package

      Simulation : title

      Simulation : type





        Simulation --> "0..1" DefinedTerm : type
        click DefinedTerm href "../../classes/DefinedTerm/"

Inheritance

Slots

Name Cardinality and Range Description Inheritance
software_package 1..*
String		 Software package or code used for the simulation (e.g. VASP, Quantum ESPRESSO,
LAMMPS, CP2K, ORCA, Zacros). Include version number where possible.		 direct
calculated_property 1..*
CalculatedProperty
 A property computed by this Simulation, provided as a CalculatedProperty
instance. Multiple properties may be computed in a single simulation run.		 direct
evaluated_entity * recommended
EvaluatedEntity
 The catalyst model, surface slab, or molecule being simulated. DataGeneratingActivity
evaluated_activity * recommended
EvaluatedActivity		 The slot to specify the Activity about which the DataGeneratingActivity produced information. DataGeneratingActivity
realized_plan 1
SimulationMethod		 The SimulationMethod (protocol) realized in this Simulation. DataGeneratingActivity
occurred_in 0..1
Surrounding		 The slot to specify the Surrounding in which an Activity took place. DataGeneratingActivity
id 1
Uriorcurie		 A slot to provide an URI for an entity within this schema. Activity
title *
String		 The slot to provide a title for the Activity. Activity
description *
String		 The slot to provide a description for the Activity. Activity
other_identifier *
Identifier		 The slot to provide a secondary identifier of the Activity. Activity
has_part *
Activity		 The slot to provide an Activity that is part of the Activity. Activity
had_input_entity * recommended
Entity		 The slot to specify the Entity that was used as an input of an Activity that is to be changed, consumed or transformed. Activity
had_output_entity * recommended
Entity		 The slot to specify the Entity that was generated as an output of an Activity. Activity
had_input_activity * recommended
Activity		 The slot to provide a previous Activity that informed the Activity by being causally via a shared participant. Activity
carried_out_by * recommended
AgenticEntity		 The simulation software used, provided as a Software agent instance. Activity
has_qualitative_attribute * recommended
QualitativeAttribute		 The slot to relate a qualitative attribute to an EvaluatedEntity, EvaluatedActivity or AgenticEntity Activity
has_quantitative_attribute * recommended
QuantitativeAttribute		 The slot to relate a quantitative attribute to an EvaluatedEntity, EvaluatedActivity or AgenticEntity Activity
part_of *
Activity		 The slot to provide an Activity of which the Activity is a part. Activity
type 0..1
DefinedTerm		 This slot is described in more detail within the class in which it is used. ClassifierMixin
rdf_type 0..1 recommended
DefinedTerm		 The type of simulation method as an ontology term (e.g. coremeta4cat:DFT,
NCIT:C18097 for MD, coremeta4cat:Microkinetics). This is the primary
machine-actionable classification of the simulation type.		 ClassifierMixin

Identifier and Mapping Information

Schema Source

  • from schema: https://w3id.org/nfdi4cat/coremeta4cat

Mappings

Mapping Type Mapped Value
self NCIT:C48936
native coremeta4cat:Simulation

LinkML Source

Direct

name: Simulation
description: 'A DataGeneratingActivity in which a catalyst, catalytic material, or

  catalytic process is modelled computationally.


  The simulation software is linked via carried_out_by as a Software agent.

  The simulation method (protocol) is linked via realized_plan using a

  SimulationMethod instance. The catalyst model or reaction being simulated

  is linked via evaluated_entity or evaluated_activity.


  The specific simulation type is expressed via rdf_type (e.g. coremeta4cat:DFT,

  NCIT:C18097 for molecular dynamics), following DCAT-AP-PLUS Pattern 3.'
from_schema: https://w3id.org/nfdi4cat/coremeta4cat
is_a: DataGeneratingActivity
slots:
- software_package
- calculated_property
slot_usage:
  rdf_type:
    name: rdf_type
    description: 'The type of simulation method as an ontology term (e.g. coremeta4cat:DFT,

      NCIT:C18097 for MD, coremeta4cat:Microkinetics). This is the primary

      machine-actionable classification of the simulation type.'
    recommended: true
  realized_plan:
    name: realized_plan
    description: The SimulationMethod (protocol) realized in this Simulation.
    range: SimulationMethod
    required: true
  carried_out_by:
    name: carried_out_by
    description: The simulation software used, provided as a Software agent instance.
    range: AgenticEntity
    recommended: true
    multivalued: true
    inlined_as_list: true
  evaluated_entity:
    name: evaluated_entity
    description: The catalyst model, surface slab, or molecule being simulated.
    range: EvaluatedEntity
    recommended: true
    multivalued: true
    inlined_as_list: true
class_uri: NCIT:C48936

Induced

name: Simulation
description: 'A DataGeneratingActivity in which a catalyst, catalytic material, or

  catalytic process is modelled computationally.


  The simulation software is linked via carried_out_by as a Software agent.

  The simulation method (protocol) is linked via realized_plan using a

  SimulationMethod instance. The catalyst model or reaction being simulated

  is linked via evaluated_entity or evaluated_activity.


  The specific simulation type is expressed via rdf_type (e.g. coremeta4cat:DFT,

  NCIT:C18097 for molecular dynamics), following DCAT-AP-PLUS Pattern 3.'
from_schema: https://w3id.org/nfdi4cat/coremeta4cat
is_a: DataGeneratingActivity
slot_usage:
  rdf_type:
    name: rdf_type
    description: 'The type of simulation method as an ontology term (e.g. coremeta4cat:DFT,

      NCIT:C18097 for MD, coremeta4cat:Microkinetics). This is the primary

      machine-actionable classification of the simulation type.'
    recommended: true
  realized_plan:
    name: realized_plan
    description: The SimulationMethod (protocol) realized in this Simulation.
    range: SimulationMethod
    required: true
  carried_out_by:
    name: carried_out_by
    description: The simulation software used, provided as a Software agent instance.
    range: AgenticEntity
    recommended: true
    multivalued: true
    inlined_as_list: true
  evaluated_entity:
    name: evaluated_entity
    description: The catalyst model, surface slab, or molecule being simulated.
    range: EvaluatedEntity
    recommended: true
    multivalued: true
    inlined_as_list: true
attributes:
  software_package:
    name: software_package
    description: 'Software package or code used for the simulation (e.g. VASP, Quantum
      ESPRESSO,

      LAMMPS, CP2K, ORCA, Zacros). Include version number where possible.'
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:software_package
    alias: software_package
    owner: Simulation
    domain_of:
    - Simulation
    range: string
    required: true
    multivalued: true
  calculated_property:
    name: calculated_property
    description: 'A property computed by this Simulation, provided as a CalculatedProperty

      instance. Multiple properties may be computed in a single simulation run.'
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:calculated_property
    alias: calculated_property
    owner: Simulation
    domain_of:
    - Simulation
    range: CalculatedProperty
    required: true
    multivalued: true
    inlined: true
    inlined_as_list: true
  evaluated_entity:
    name: evaluated_entity
    description: The catalyst model, surface slab, or molecule being simulated.
    in_subset:
    - domain_agnostic_core
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    is_a: had_input_entity
    slot_uri: prov:used
    alias: evaluated_entity
    owner: Simulation
    domain_of:
    - DataGeneratingActivity
    range: EvaluatedEntity
    recommended: true
    multivalued: true
    inlined: true
    inlined_as_list: true
  evaluated_activity:
    name: evaluated_activity
    description: The slot to specify the Activity about which the DataGeneratingActivity
      produced information.
    in_subset:
    - domain_agnostic_core
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    is_a: had_input_activity
    slot_uri: prov:wasInformedBy
    alias: evaluated_activity
    owner: Simulation
    domain_of:
    - DataGeneratingActivity
    range: EvaluatedActivity
    recommended: true
    multivalued: true
    inlined: true
    inlined_as_list: true
  realized_plan:
    name: realized_plan
    description: The SimulationMethod (protocol) realized in this Simulation.
    in_subset:
    - domain_agnostic_core
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: prov:used
    alias: realized_plan
    owner: Simulation
    domain_of:
    - DataGeneratingActivity
    range: SimulationMethod
    required: true
  occurred_in:
    name: occurred_in
    description: The slot to specify the Surrounding in which an Activity took place.
    in_subset:
    - domain_agnostic_core
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: prov:atLocation
    alias: occurred_in
    owner: Simulation
    domain_of:
    - DataGeneratingActivity
    range: Surrounding
  id:
    name: id
    description: A slot to provide an URI for an entity within this schema.
    in_subset:
    - domain_agnostic_core
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    identifier: true
    alias: id
    owner: Simulation
    domain_of:
    - Activity
    - AgenticEntity
    - Dataset
    - DefinedTerm
    - Document
    - Entity
    - LegalResource
    - LicenseDocument
    - Resource
    range: uriorcurie
    required: true
  title:
    name: title
    description: The slot to provide a title for the Activity.
    notes:
    - not in DCAT-AP
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: dcterms:title
    alias: title
    owner: Simulation
    domain_of:
    - Activity
    - AgenticEntity
    - Any
    - Attribution
    - Catalogue
    - CatalogueRecord
    - ChecksumAlgorithm
    - Concept
    - ConceptScheme
    - DataService
    - Dataset
    - DatasetSeries
    - DefinedTerm
    - Distribution
    - Document
    - Entity
    - Frequency
    - Geometry
    - Identifier
    - LegalResource
    - LicenseDocument
    - LinguisticSystem
    - MediaType
    - MediaTypeOrExtent
    - PeriodOfTime
    - Plan
    - Policy
    - ProvenanceStatement
    - QualitativeAttribute
    - QuantitativeAttribute
    - Resource
    - RightsStatement
    - Role
    - Standard
    - SupportiveEntity
    - Surrounding
    - TimeInstant
    range: string
    multivalued: true
    inlined_as_list: true
  description:
    name: description
    description: The slot to provide a description for the Activity.
    notes:
    - not in DCAT-AP
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: dcterms:description
    alias: description
    owner: Simulation
    domain_of:
    - Activity
    - AgenticEntity
    - Any
    - Attribution
    - Catalogue
    - CatalogueRecord
    - ChecksumAlgorithm
    - Concept
    - ConceptScheme
    - DataService
    - Dataset
    - DatasetSeries
    - Distribution
    - Document
    - Entity
    - Frequency
    - Geometry
    - Identifier
    - LegalResource
    - LicenseDocument
    - LinguisticSystem
    - MediaType
    - MediaTypeOrExtent
    - PeriodOfTime
    - Plan
    - Policy
    - ProvenanceStatement
    - QualitativeAttribute
    - QuantitativeAttribute
    - Resource
    - RightsStatement
    - Role
    - Standard
    - SupportiveEntity
    - Surrounding
    - TimeInstant
    range: string
    multivalued: true
    inlined_as_list: true
  other_identifier:
    name: other_identifier
    description: The slot to provide a secondary identifier of the Activity.
    notes:
    - not in DCAT-AP
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: adms:identifier
    alias: other_identifier
    owner: Simulation
    domain_of:
    - Activity
    - AgenticEntity
    - Dataset
    - Entity
    range: Identifier
    multivalued: true
    inlined_as_list: true
  has_part:
    name: has_part
    description: The slot to provide an Activity that is part of the Activity.
    notes:
    - not in DCAT-AP
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: dcterms:hasPart
    alias: has_part
    owner: Simulation
    domain_of:
    - Activity
    - AgenticEntity
    - Catalogue
    - Entity
    range: Activity
    multivalued: true
    inlined_as_list: true
  had_input_entity:
    name: had_input_entity
    description: The slot to specify the Entity that was used as an input of an Activity
      that is to be changed, consumed or transformed.
    notes:
    - not in DCAT-AP
    in_subset:
    - domain_agnostic_core
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: prov:used
    alias: had_input_entity
    owner: Simulation
    domain_of:
    - Activity
    range: Entity
    recommended: true
    multivalued: true
    inlined: true
    inlined_as_list: true
  had_output_entity:
    name: had_output_entity
    description: The slot to specify the Entity that was generated as an output of
      an Activity.
    notes:
    - not in DCAT-AP
    in_subset:
    - domain_agnostic_core
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: prov:generated
    alias: had_output_entity
    owner: Simulation
    domain_of:
    - Activity
    range: Entity
    recommended: true
    multivalued: true
    inlined: true
    inlined_as_list: true
  had_input_activity:
    name: had_input_activity
    description: The slot to provide a previous Activity that informed the Activity
      by being causally via a shared participant.
    notes:
    - not in DCAT-AP
    in_subset:
    - domain_agnostic_core
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: prov:wasInformedBy
    alias: had_input_activity
    owner: Simulation
    domain_of:
    - Activity
    range: Activity
    recommended: true
    multivalued: true
    inlined: true
    inlined_as_list: true
  carried_out_by:
    name: carried_out_by
    description: The simulation software used, provided as a Software agent instance.
    notes:
    - not in DCAT-AP
    in_subset:
    - domain_agnostic_core
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: prov:wasAssociatedWith
    alias: carried_out_by
    owner: Simulation
    domain_of:
    - Activity
    range: AgenticEntity
    recommended: true
    multivalued: true
    inlined: true
    inlined_as_list: true
  has_qualitative_attribute:
    name: has_qualitative_attribute
    description: The slot to relate a qualitative attribute to an EvaluatedEntity,
      EvaluatedActivity or AgenticEntity
    notes:
    - not in DCAT-AP
    in_subset:
    - domain_agnostic_core
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: dcterms:relation
    alias: has_qualitative_attribute
    owner: Simulation
    domain_of:
    - Activity
    - AgenticEntity
    - Entity
    range: QualitativeAttribute
    recommended: true
    multivalued: true
    inlined: true
    inlined_as_list: true
  has_quantitative_attribute:
    name: has_quantitative_attribute
    description: The slot to relate a quantitative attribute to an EvaluatedEntity,
      EvaluatedActivity or AgenticEntity
    notes:
    - not in DCAT-AP
    in_subset:
    - domain_agnostic_core
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: dcterms:relation
    alias: has_quantitative_attribute
    owner: Simulation
    domain_of:
    - Activity
    - AgenticEntity
    - Entity
    range: QuantitativeAttribute
    recommended: true
    multivalued: true
    inlined: true
    inlined_as_list: true
  part_of:
    name: part_of
    description: The slot to provide an Activity of which the Activity is a part.
    notes:
    - not in DCAT-AP
    in_subset:
    - domain_agnostic_core
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: dcterms:isPartOf
    alias: part_of
    owner: Simulation
    domain_of:
    - Activity
    - AgenticEntity
    - Entity
    inverse: has_part
    range: Activity
    multivalued: true
    inlined_as_list: true
  type:
    name: type
    description: This slot is described in more detail within the class in which it
      is used.
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: dcterms:type
    alias: type
    owner: Simulation
    domain_of:
    - Agent
    - ClassifierMixin
    - Dataset
    - LicenseDocument
    range: DefinedTerm
    inlined: true
  rdf_type:
    name: rdf_type
    description: 'The type of simulation method as an ontology term (e.g. coremeta4cat:DFT,

      NCIT:C18097 for MD, coremeta4cat:Microkinetics). This is the primary

      machine-actionable classification of the simulation type.'
    in_subset:
    - domain_agnostic_core
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: rdf:type
    alias: rdf_type
    owner: Simulation
    domain_of:
    - ClassifierMixin
    range: DefinedTerm
    recommended: true
    inlined: true
class_uri: NCIT:C48936