Class: MonteCarlo

Monte Carlo simulation

classDiagram class MonteCarlo click MonteCarlo href "../MonteCarlo/" SimulationMethod <|-- MonteCarlo click SimulationMethod href "../SimulationMethod/" MonteCarlo : acceptance_criteria MonteCarlo : equilibration_steps MonteCarlo : identifier MonteCarlo : interaction_potential MonteCarlo : lattice_size_type MonteCarlo : number_of_steps MonteCarlo : sampling_interval MonteCarlo : temperature

Inheritance

CatCoreEntity
- SimulationMethod
  - MonteCarlo

Slots

Name	Cardinality and Range	Description	Inheritance
interaction_potential	* String	Interaction potential used	direct
number_of_steps	* Integer	Number of Monte Carlo steps	direct
temperature	* Float	Temperature	direct
lattice_size_type	* String	Lattice size and type	direct
acceptance_criteria	* String	Acceptance criteria for Monte Carlo moves	direct
equilibration_steps	* Integer	Number of equilibration steps	direct
sampling_interval	* Integer	Sampling interval for data collection	direct
identifier	0..1 String	Unique identifier for the entity	CatCoreEntity

Identifier and Mapping Information

Schema Source

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

Mappings

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

LinkML Source

Direct

name: MonteCarlo
description: Monte Carlo simulation
from_schema: https://w3id.org/nfdi4cat/catcore
is_a: SimulationMethod
slots:
- interaction_potential
- number_of_steps
- temperature
- lattice_size_type
- acceptance_criteria
- equilibration_steps
- sampling_interval
class_uri: catcore:MonteCarlo

Induced

name: MonteCarlo
description: Monte Carlo simulation
from_schema: https://w3id.org/nfdi4cat/catcore
is_a: SimulationMethod
attributes:
  interaction_potential:
    name: interaction_potential
    description: Interaction potential used
    from_schema: https://w3id.org/nfdi4cat/catcore
    rank: 1000
    slot_uri: catcore:interaction_potential
    alias: interaction_potential
    owner: MonteCarlo
    domain_of:
    - MonteCarlo
    range: string
    multivalued: true
  number_of_steps:
    name: number_of_steps
    description: Number of Monte Carlo steps
    from_schema: https://w3id.org/nfdi4cat/catcore
    rank: 1000
    slot_uri: catcore:number_of_steps
    alias: number_of_steps
    owner: MonteCarlo
    domain_of:
    - MonteCarlo
    range: integer
    multivalued: true
  temperature:
    name: temperature
    description: Temperature
    from_schema: https://w3id.org/nfdi4cat/catcore
    rank: 1000
    slot_uri: AFR:0001584
    alias: temperature
    owner: MonteCarlo
    domain_of:
    - SonochemicalSynthesis
    - Sublimation
    - PowderXRD
    - XRayAbsorptionSpectroscopy
    - InfraredSpectroscopy
    - RamanSpectroscopy
    - NMRSpectroscopy
    - DRIFTS
    - CyclicVoltammetry
    - DynamicLightScattering
    - PhotoluminescenceSpectroscopy
    - PhotoluminescenceLifetime
    - SizeExclusionChromatography
    - HPLC_MS
    - SingleCrystalXRD
    - ConductivityMeasurement
    - Microkinetics
    - MonteCarlo
    - AqueousStability
    range: float
    multivalued: true
    unit:
      ucum_code: Cel
  lattice_size_type:
    name: lattice_size_type
    description: Lattice size and type
    from_schema: https://w3id.org/nfdi4cat/catcore
    rank: 1000
    slot_uri: catcore:lattice_size_type
    alias: lattice_size_type
    owner: MonteCarlo
    domain_of:
    - MonteCarlo
    range: string
    multivalued: true
  acceptance_criteria:
    name: acceptance_criteria
    description: Acceptance criteria for Monte Carlo moves
    from_schema: https://w3id.org/nfdi4cat/catcore
    rank: 1000
    slot_uri: catcore:acceptance_criteria
    alias: acceptance_criteria
    owner: MonteCarlo
    domain_of:
    - MonteCarlo
    range: string
    multivalued: true
  equilibration_steps:
    name: equilibration_steps
    description: Number of equilibration steps
    from_schema: https://w3id.org/nfdi4cat/catcore
    rank: 1000
    slot_uri: catcore:equilibration_steps
    alias: equilibration_steps
    owner: MonteCarlo
    domain_of:
    - MonteCarlo
    range: integer
    multivalued: true
  sampling_interval:
    name: sampling_interval
    description: Sampling interval for data collection
    from_schema: https://w3id.org/nfdi4cat/catcore
    rank: 1000
    slot_uri: catcore:sampling_interval
    alias: sampling_interval
    owner: MonteCarlo
    domain_of:
    - MonteCarlo
    range: integer
    multivalued: true
  identifier:
    name: identifier
    description: Unique identifier for the entity
    from_schema: https://w3id.org/nfdi4cat/catcore
    rank: 1000
    slot_uri: catcore:identifier
    alias: identifier
    owner: MonteCarlo
    domain_of:
    - CatCoreEntity
    range: string
class_uri: catcore:MonteCarlo