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Class: EquationsOfState

Equation of state relating energy (or enthalpy) to volume, fitted to a

parametric model (e.g. Birch-Murnaghan). Used to extract equilibrium

volume, bulk modulus, and its pressure derivative.

URI: coremeta4cat:EquationsOfState

 classDiagram
    class EquationsOfState
    click EquationsOfState href "../../classes/EquationsOfState/"
      MaterialDescriptorMixin <|-- EquationsOfState
        click MaterialDescriptorMixin href "../../classes/MaterialDescriptorMixin/"
      DFTSettingsMixin <|-- EquationsOfState
        click DFTSettingsMixin href "../../classes/DFTSettingsMixin/"
      CalculatedProperty <|-- EquationsOfState
        click CalculatedProperty href "../../classes/CalculatedProperty/"

      EquationsOfState : bulk_modulus

      EquationsOfState : convergence_criteria

      EquationsOfState : crystal_structure

      EquationsOfState : description

      EquationsOfState : energy_cutoff

      EquationsOfState : fit_method

      EquationsOfState : fit_residuals

      EquationsOfState : k_point_mesh

      EquationsOfState : material_composition

      EquationsOfState : pressure_derivative

      EquationsOfState : rdf_type





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



      EquationsOfState : title

      EquationsOfState : type





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



      EquationsOfState : value

Inheritance

Slots

Name Cardinality and Range Description Inheritance
fit_method *
String		 Parametric model used to fit the energy-volume curve
(e.g. Birch-Murnaghan 3rd order, Vinet, Murnaghan).		 direct
bulk_modulus *
Float
 Bulk modulus (resistance to uniform compression). direct
pressure_derivative *
Float		 Pressure derivative of the bulk modulus B' (dimensionless). direct
fit_residuals *
Float		 Root-mean-square residuals of the energy-volume fit. direct
material_composition *
String		 Chemical composition of the simulated material (e.g. "Fe2O3", "Pt/CeO2").
Use empirical formula or SMILES for molecular systems.		 MaterialDescriptorMixin
crystal_structure *
String
 Crystal structure of the simulated material, including space group and
lattice parameters (e.g. "Fm-3m, a=3.92 Å for Pt").		 MaterialDescriptorMixin
energy_cutoff *
Float
 Plane-wave kinetic energy cutoff for the basis set expansion. DFTSettingsMixin
convergence_criteria *
String		 Convergence thresholds applied during self-consistent field (SCF) and/or
geometry optimisation (e.g. energy < 1e-5 eV, forces < 0.02 eV/Å).		 DFTSettingsMixin
k_point_mesh *
String
 Monkhorst-Pack k-point mesh used for Brillouin zone sampling
(e.g. "4×4×1" for a surface slab, "8×8×8" for a bulk cell).		 DFTSettingsMixin
title 0..1
String
 This slot is described in more detail within the class in which it is used. QualitativeAttribute
description 0..1
String		 This slot is described in more detail within the class in which it is used. QualitativeAttribute
value 1
String		 The slot to provide the literal value of the QualitativeAttribute. QualitativeAttribute
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:EquationsOfState
native coremeta4cat:EquationsOfState

LinkML Source

Direct

name: EquationsOfState
description: 'Equation of state relating energy (or enthalpy) to volume, fitted to
  a

  parametric model (e.g. Birch-Murnaghan). Used to extract equilibrium

  volume, bulk modulus, and its pressure derivative.'
from_schema: https://w3id.org/nfdi4cat/coremeta4cat
is_a: CalculatedProperty
mixins:
- MaterialDescriptorMixin
- DFTSettingsMixin
slots:
- fit_method
- bulk_modulus
- pressure_derivative
- fit_residuals
class_uri: coremeta4cat:EquationsOfState

Induced

name: EquationsOfState
description: 'Equation of state relating energy (or enthalpy) to volume, fitted to
  a

  parametric model (e.g. Birch-Murnaghan). Used to extract equilibrium

  volume, bulk modulus, and its pressure derivative.'
from_schema: https://w3id.org/nfdi4cat/coremeta4cat
is_a: CalculatedProperty
mixins:
- MaterialDescriptorMixin
- DFTSettingsMixin
attributes:
  fit_method:
    name: fit_method
    description: 'Parametric model used to fit the energy-volume curve

      (e.g. Birch-Murnaghan 3rd order, Vinet, Murnaghan).'
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:fit_method
    alias: fit_method
    owner: EquationsOfState
    domain_of:
    - EquationsOfState
    range: string
    multivalued: true
  bulk_modulus:
    name: bulk_modulus
    description: Bulk modulus (resistance to uniform compression).
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:bulk_modulus
    alias: bulk_modulus
    owner: EquationsOfState
    domain_of:
    - ElasticConstants
    - EquationsOfState
    range: float
    multivalued: true
    unit:
      ucum_code: GPa
  pressure_derivative:
    name: pressure_derivative
    description: Pressure derivative of the bulk modulus B' (dimensionless).
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:pressure_derivative
    alias: pressure_derivative
    owner: EquationsOfState
    domain_of:
    - EquationsOfState
    range: float
    multivalued: true
  fit_residuals:
    name: fit_residuals
    description: Root-mean-square residuals of the energy-volume fit.
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:fit_residuals
    alias: fit_residuals
    owner: EquationsOfState
    domain_of:
    - EquationsOfState
    range: float
    multivalued: true
  material_composition:
    name: material_composition
    description: 'Chemical composition of the simulated material (e.g. "Fe2O3", "Pt/CeO2").

      Use empirical formula or SMILES for molecular systems.'
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:material_composition
    alias: material_composition
    owner: EquationsOfState
    domain_of:
    - MaterialDescriptorMixin
    range: string
    multivalued: true
  crystal_structure:
    name: crystal_structure
    description: 'Crystal structure of the simulated material, including space group
      and

      lattice parameters (e.g. "Fm-3m, a=3.92 Å for Pt").'
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: SIO:001100
    alias: crystal_structure
    owner: EquationsOfState
    domain_of:
    - MaterialDescriptorMixin
    range: string
    multivalued: true
  energy_cutoff:
    name: energy_cutoff
    description: Plane-wave kinetic energy cutoff for the basis set expansion.
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:energy_cutoff
    alias: energy_cutoff
    owner: EquationsOfState
    domain_of:
    - DFTSettingsMixin
    - DFT
    range: float
    multivalued: true
    unit:
      ucum_code: eV
  convergence_criteria:
    name: convergence_criteria
    description: 'Convergence thresholds applied during self-consistent field (SCF)
      and/or

      geometry optimisation (e.g. energy < 1e-5 eV, forces < 0.02 eV/Å).'
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:convergence_criteria
    alias: convergence_criteria
    owner: EquationsOfState
    domain_of:
    - DFTSettingsMixin
    - DFT
    range: string
    multivalued: true
  k_point_mesh:
    name: k_point_mesh
    description: 'Monkhorst-Pack k-point mesh used for Brillouin zone sampling

      (e.g. "4×4×1" for a surface slab, "8×8×8" for a bulk cell).'
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: coremeta4cat:k_point_mesh
    alias: k_point_mesh
    owner: EquationsOfState
    domain_of:
    - DFTSettingsMixin
    range: string
    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: EquationsOfState
    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: EquationsOfState
    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
  value:
    name: value
    description: The slot to provide the literal value of the QualitativeAttribute.
    in_subset:
    - domain_agnostic_core
    from_schema: https://w3id.org/nfdi4cat/coremeta4cat
    rank: 1000
    slot_uri: prov:value
    alias: value
    owner: EquationsOfState
    domain_of:
    - QualitativeAttribute
    - QuantitativeAttribute
    range: string
    required: 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: EquationsOfState
    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: EquationsOfState
    domain_of:
    - ClassifierMixin
    range: DefinedTerm
    recommended: true
    inlined: true
class_uri: coremeta4cat:EquationsOfState