Class: MonteCarlo

Monte Carlo simulation — a stochastic method that samples configuration

space using random moves accepted or rejected according to a statistical

criterion (e.g. Metropolis). Used for adsorption isotherms, phase diagrams,

and lattice-based kinetics.

 classDiagram
    class MonteCarlo
    click MonteCarlo href "../../classes/MonteCarlo/"
      SimulationMethod <|-- MonteCarlo
        click SimulationMethod href "../../classes/SimulationMethod/"

      MonteCarlo : acceptance_criteria

      MonteCarlo : description

      MonteCarlo : equilibration_steps

      MonteCarlo : interaction_potential

      MonteCarlo : lattice_size_type

      MonteCarlo : number_of_steps

      MonteCarlo : rdf_type





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



      MonteCarlo : sampling_interval

      MonteCarlo : temperature

      MonteCarlo : title

      MonteCarlo : type





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

Inheritance

Plan [ ClassifierMixin]
- SimulationMethod
  - MonteCarlo

Slots

Name	Cardinality and Range	Description	Inheritance
interaction_potential	* String	Interaction potential or Hamiltonian used to compute energies in MC moves.	direct
number_of_steps	* Integer	Total number of Monte Carlo moves or trial configurations generated.	direct
temperature	* Float	Temperature during a process or measurement.	direct
lattice_size_type	* String	Lattice geometry and dimensions used in lattice-based MC (e.g. "100×100 square lattice", "hexagonal 50×50").	direct
acceptance_criteria	* String	Criterion for accepting or rejecting MC moves (e.g. Metropolis, Kawasaki, heat-bath algorithm).	direct
equilibration_steps	* Integer	Number of MC steps used for equilibration before data collection begins.	direct
sampling_interval	* Integer	Interval between successive MC snapshots used for property averaging.	direct
title	0..1 String	This slot is described in more detail within the class in which it is used.	Plan
description	0..1 String	This slot is described in more detail within the class in which it is used.	Plan
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 slot to specify the ontology class that is instantiated by an entity.	ClassifierMixin

Identifier and Mapping Information

Schema Source

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

Mappings

Mapping Type	Mapped Value
self	coremeta4cat:MonteCarlo
native	coremeta4cat:MonteCarlo

LinkML Source

Direct

name: MonteCarlo
description: 'Monte Carlo simulation — a stochastic method that samples configuration

  space using random moves accepted or rejected according to a statistical

  criterion (e.g. Metropolis). Used for adsorption isotherms, phase diagrams,

  and lattice-based kinetics.'
from_schema: https://w3id.org/nfdi4cat/coremeta4cat
is_a: SimulationMethod
slots:
- interaction_potential
- number_of_steps
- temperature
- lattice_size_type
- acceptance_criteria
- equilibration_steps
- sampling_interval
class_uri: coremeta4cat:MonteCarlo

Induced

name: MonteCarlo
description: 'Monte Carlo simulation — a stochastic method that samples configuration

  space using random moves accepted or rejected according to a statistical

  criterion (e.g. Metropolis). Used for adsorption isotherms, phase diagrams,

  and lattice-based kinetics.'
from_schema: https://w3id.org/nfdi4cat/coremeta4cat
is_a: SimulationMethod
attributes:
  interaction_potential:
    name: interaction_potential
    description: Interaction potential or Hamiltonian used to compute energies in
      MC moves.
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:interaction_potential
    alias: interaction_potential
    owner: MonteCarlo
    domain_of:
    - MonteCarlo
    range: string
    multivalued: true
  number_of_steps:
    name: number_of_steps
    description: Total number of Monte Carlo moves or trial configurations generated.
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:number_of_steps
    alias: number_of_steps
    owner: MonteCarlo
    domain_of:
    - MonteCarlo
    range: integer
    multivalued: true
  temperature:
    name: temperature
    description: Temperature during a process or measurement.
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: AFR:0001584
    alias: temperature
    owner: MonteCarlo
    domain_of:
    - SonochemicalSynthesis
    - PhotoluminescenceMixin
    - ElectrochemistryMixin
    - PowderXRD
    - SingleCrystalXRD
    - XRayAbsorptionSpectroscopy
    - InfraredSpectroscopy
    - DRIFTS
    - RamanSpectroscopy
    - NMRSpectroscopy
    - DynamicLightScattering
    - SizeExclusionChromatography
    - HighPerformanceLiquidChromatographyMassSpectrometry
    - Microkinetics
    - MonteCarlo
    - AqueousStability
    range: float
    multivalued: true
    unit:
      ucum_code: Cel
  lattice_size_type:
    name: lattice_size_type
    description: 'Lattice geometry and dimensions used in lattice-based MC (e.g.

      "100×100 square lattice", "hexagonal 50×50").'
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:lattice_size_type
    alias: lattice_size_type
    owner: MonteCarlo
    domain_of:
    - MonteCarlo
    range: string
    multivalued: true
  acceptance_criteria:
    name: acceptance_criteria
    description: 'Criterion for accepting or rejecting MC moves (e.g. Metropolis,

      Kawasaki, heat-bath algorithm).'
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:acceptance_criteria
    alias: acceptance_criteria
    owner: MonteCarlo
    domain_of:
    - MonteCarlo
    range: string
    multivalued: true
  equilibration_steps:
    name: equilibration_steps
    description: Number of MC steps used for equilibration before data collection
      begins.
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:equilibration_steps
    alias: equilibration_steps
    owner: MonteCarlo
    domain_of:
    - MonteCarlo
    range: integer
    multivalued: true
  sampling_interval:
    name: sampling_interval
    description: Interval between successive MC snapshots used for property averaging.
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:sampling_interval
    alias: sampling_interval
    owner: MonteCarlo
    domain_of:
    - MonteCarlo
    range: integer
    multivalued: true
  title:
    name: title
    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:title
    alias: title
    owner: MonteCarlo
    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
  description:
    name: description
    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:description
    alias: description
    owner: MonteCarlo
    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
  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: MonteCarlo
    domain_of:
    - Agent
    - ClassifierMixin
    - Dataset
    - LicenseDocument
    range: DefinedTerm
    inlined: true
  rdf_type:
    name: rdf_type
    description: The slot to specify the ontology class that is instantiated by an
      entity.
    in_subset:
    - domain_agnostic_core
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: rdf:type
    alias: rdf_type
    owner: MonteCarlo
    domain_of:
    - ClassifierMixin
    range: DefinedTerm
    recommended: true
    inlined: true
class_uri: coremeta4cat:MonteCarlo