Materials Design Ontology - Calculation Module
type: Ontology
contributor: Patrick Lambrix
contributor: Rickard Armiento
created: 2019-11-07
created: 2020-04-02
creator: Huanyu Li
license: https://github.com/huanyu-li/Materials-Design-Ontology/blob/master/LICENSE
title: Materials Design Ontology - Core Module
title: Materials Design Ontology - Full
title: Materials Design Ontology - Provenance Module
title: Materials Design Ontology - Structure Module
preferred namespace prefix: calculation
preferred namespace prefix: core
preferred namespace prefix: mdo
preferred namespace prefix: provenance
preferred namespace prefix: structure
preferred namespace uri: https://w3id.org/mdo/calculation/1.0/
preferred namespace uri: https://w3id.org/mdo/core/1.0/
preferred namespace uri: https://w3id.org/mdo/full/1.0/
preferred namespace uri: https://w3id.org/mdo/provenance/1.0/
preferred namespace uri: https://w3id.org/mdo/structure/1.0/
comment: This is the Materials Design Ontology.
comment: This is the calculation module of Materials Design Ontology.
comment: This is the core module in Materials Design Ontology.
comment: This is the provenance module of Materials Design Ontology.
comment: This is the structure module in Materials Design Ontology.
version info: 1.0

has computational method
type: ObjectProperty
domain: Calculation
range: Computational Method
comment: hasComputationalMethod represents the relationship between a calculation and a computational method it uses.

has parameter
type: ObjectProperty
domain: Computational Method
range: Computational Method Parameter
comment: hasParameter represents the relationship between a calculation and the parameters it has.

has XC functional
type: ObjectProperty
domain: Density Functional Theory Method
range: Exchange Correlation Energy Functional
comment: hasXCFunctional represents the relationship between a density functional theory method and the exchange-correlation energy functionals it takes.

has input property
type: ObjectProperty
domain: Calculation
range: Property
comment: hasInputProperty represents the relationship between a calculation and the properties it takes as input.

has input structure
type: ObjectProperty
domain: Calculation
range: Structure
comment: hasInputStructure represents the relationship between a calculation and the structures it takes as input.

has output calculated property
type: ObjectProperty
domain: Calculation
range: Calculated Property
comment: hasOutputCalculatedProperty represents the relationship between a calculation and the calculated properties it outputs.

has output structure
type: ObjectProperty
domain: Calculation
range: Structure
comment: hasOutputStructure represents the relationship between a calculation and the structures it outputs.

has quantity value
type: ObjectProperty
comment: hasQuantityValue represents the relationship between a property and quantity value it takes.

relates to material
type: ObjectProperty
domain: Structure
comment: relatesToMaterial represents the relationship between a structure and the materials it comes from.

relates to structure
type: ObjectProperty
domain: Property
range: Structure
comment: relatesToStructure represents the relationship between a property and the structures it comes from.

has angle vector
type: ObjectProperty
domain: Class
  union of: Basis
  union of: Lattice
range: Angle Triple
comment: hasAngleVector represents the relationship between a basis or a lattice and an angle triple it has.

has axis vectors
type: ObjectProperty
domain: Class
  union of: Basis
  union of: Lattice
range: Axis Vectors
comment: hasAxisVectors represents the relationship between a basis or a lattice and a axis-vectors it has.

has basis
type: ObjectProperty
domain: Structure
range: Basis
comment: hasBasis represents the relationship between a structure and the bases it has.

has cartesian coordinates
type: ObjectProperty
domain: Site
range: Coordinate Vector
comment: hasCartesianCoordinates represents the relationship between a site and coordinates in cartesian format it has.

has composition
type: ObjectProperty
domain: Structure
range: Composition
comment: hasComposition represents the relationship between a structure and a a composition it has.

has element
type: ObjectProperty
domain: Species
range: Atom
comment: hasElement represents the relationship between a species and atoms it has.

has fractional coordinates
type: ObjectProperty
domain: Site
range: Coordinate Vector
comment: hasFractionalCoordinates represents the relationship between a site and coordinates in fractional format it has.

has lattice
type: ObjectProperty
domain: Structure
range: Lattice
comment: hasLattice represents the relationship between a structure and lattices in it has.

has length vector
type: ObjectProperty
domain: Class
  union of: Basis
  union of: Lattice
range: Length Triple
comment: hasLengthVector represents the relationship between a basis or a lattice and a length triple it has.

has occupancy
type: ObjectProperty
domain: Structure
range: Occupancy
comment: hasOccupancy represents the relationship between a structure and occupancies it has.

has point group
type: ObjectProperty
domain: Space Group
range: Point Group
comment: hasPointGroup represents the relationship between a space group and point groups it corresponds to.

has site
type: ObjectProperty
domain: Occupancy
range: Site
comment: hasSite represents the relationship between an occupancy and sites it ties.

has space group
type: ObjectProperty
domain: Structure
range: Space Group
comment: hasSpaceGroup represents the relationship between a structure and a space group it corresponds to.

has species
type: ObjectProperty
domain: Occupancy
range: Species
comment: hasSpecies represents the relationship between an occupancy and species it ties.

has a_axis vector
type: ObjectProperty
domain: Axis Vectors
range: Coordinate Vector
comment: has_a_axisVector represents the relationship between an axis-vectors and a coordinate vector to define the coordiantes of the translation vector (a).

has b_axis vector
type: ObjectProperty
domain: Axis Vectors
range: Coordinate Vector
comment: has_b_axisVector represents the relationship between an axis-vectors and a coordinate vector to define the coordiantes of the translation vector (b).

has c_axis vector
type: ObjectProperty
domain: Axis Vectors
range: Coordinate Vector
comment: has_c_axisVector represents the relationship between an axis-vectors and a coordinate vector to define the coordiantes of the translation vector (c).

parameter name
type: DatatypeProperty
domain: Computational Method Parameter
range: string
comment: ParameterName represents that a computational method parameter has the name in a string.

parameter value
type: DatatypeProperty
domain: Computational Method Parameter
range: string
comment: ParameterValue represents that a computational method parameter has the value in a string.

ID
type: DatatypeProperty
domain: Calculation
range: string
comment: ID represents that a calculation has the unique ID in a string.

property name
type: DatatypeProperty
domain: Property
range: string
comment: PropertyName represents that a property has the name in a string.

author name
type: DatatypeProperty
domain: Reference Agent
range: string
comment: AuthorName represents that a reference agent has the author's name in a string.

DOI
type: DatatypeProperty
domain: Reference Agent
range: string
comment: DOI represents that a reference agent has the DOI in a string.

database name
type: DatatypeProperty
domain: Reference Agent
range: string
comment: DatabaseName represents that a reference agent has the database's name in a string.

publication dateTime
type: DatatypeProperty
domain: Reference Agent
range: dateTime
comment: PublicationDateTime represents that a reference agent has the date time in a dateTime.

publication title
type: DatatypeProperty
domain: Reference Agent
range: string
comment: PublicationTitle represents that a reference agent has the publication's title in a string.

software name
type: DatatypeProperty
domain: SoftwareAgent
range: string
comment: SoftwareName represents that a software agent has the name in a string.

URL
type: DatatypeProperty
domain: Reference Agent
range: string
comment: URL represents that a reference agent has the URL in a string.

Angle_alpha
type: DatatypeProperty
domain: Angle Triple
range: double
comment: Angle_alpha represents that an angle triple has the alpha angle's value in a double.

Angle_beta
type: DatatypeProperty
domain: Angle Triple
range: double
comment: Angle_beta represents that an angle triple has the beta angle's value in a double.

Angle_gamma
type: DatatypeProperty
domain: Angle Triple
range: double
comment: Angle_gamma represents that an angle triple has the gamma angle's value in a double.

anonymous formula
type: DatatypeProperty
domain: Composition
range: string
comment: AnonymousFormula represents that a composition has the anonymous formula in a string.

descriptive formula
type: DatatypeProperty
domain: Composition
range: string
comment: DescriptiveFormula represents that a composition has the descriptive formula in a string.

element ratio
type: DatatypeProperty
domain: Species
range: double
comment: ElementRatio represents that a species has the ratio in a double.

hill formula
type: DatatypeProperty
domain: Composition
range: string
comment: HillFormula represents that a composition has the hill formula in a string.

lattice type
type: DatatypeProperty
domain: Lattice
range: string
comment: LatticeType represents that a lattice has the type in a string.

lattice volume
type: DatatypeProperty
domain: Lattice
range: double
comment: LatticeVolume represents that a lattice has the volume in a double.

Length_a
type: DatatypeProperty
domain: Length Triple
range: double
comment: Length_a represents that a length triple has the 'a' value in a double.

Length_b
type: DatatypeProperty
domain: Length Triple
range: double
comment: Length_b represents that a length triple has the 'b' value in a double.

Length_c
type: DatatypeProperty
domain: Length Triple
range: double
comment: Length_c represents that a length triple has the 'c' value in a double.

point group Hermann-Mauguin name
type: DatatypeProperty
domain: Point Group
range: string
comment: PointGroupHMName represents that a point group has the Hermann-Mauguin in a string.

reduced formula
type: DatatypeProperty
domain: Composition
range: string
comment: ReducedFormula represents that a composition has the reduced formula in a string.

space group ID
type: DatatypeProperty
domain: Space Group
range: integer
comment: SpaceGroupID represents that a space group has the unique ID in an integer.

space group symbol
type: DatatypeProperty
domain: Space Group
range: string
comment: SpaceGroupSymbol represents that a space group has the symbol in a string.

X_axis coordinate
type: DatatypeProperty
domain: Coordinate Vector
range: double
comment: X_axisCoordinate represents that a coordinate vector has the value of a coordinate in a double in X axis.

Y_axis coordinate
type: DatatypeProperty
domain: Coordinate Vector
range: double
comment: Y_axisCoordinate represents that a coordinate vector has the value of a coordinate in a double in Y axis.

Z_axis coordinate
type: DatatypeProperty
domain: Coordinate Vector
range: double
comment: Z_axisCoordinate represents that a coordinate vector has the value of a coordinate in a double in Z axis.

Material
type: Class
subclass of: Thing

Atom
type: Class
subclass of: Thing
subclass of: Restriction
  on property: formula
  qualified cardinality: 1
  on data range: string

Quantity
type: Class
subclass of: Thing
prefix IRI: qudt:Quantity

QuantityKind
type: Class
subclass of: Thing
prefix IRI: qudt:QuantityKind

QuantityValue
type: Class
subclass of: Thing
prefix IRI: qudt:QuantityValue

Unit
type: Class
subclass of: Thing
prefix IRI: qudt-unit:Unit

SoftwareAgent
type: Class
subclass of: Agent
subclass of: Restriction
  on property: software name
  qualified cardinality: 1
  on data range: string

Computational Method
type: Class
subclass of: Thing
subclass of: Class
  intersection of: Restriction
    on property: has parameter
    some values from: Computational Method Parameter
  intersection of: Restriction
    on property: has parameter
    all values from: Computational Method Parameter
prefix IRI: ComputationalMethod
comment: A computational method is a way to process structures and/or properties into output structures and/or calculated properties.

Computational Method Parameter
type: Class
subclass of: Thing
prefix IRI: ComputationalMethodParameter
comment: A computational method parameter is a parameter used in a computational method.

Density Functional Theory Method
type: Class
subclass of: Computational Method
subclass of: Class
  intersection of: Restriction
    on property: has XC functional
    some values from: Exchange Correlation Energy Functional
  intersection of: Restriction
    on property: has XC functional
    all values from: Exchange Correlation Energy Functional
prefix IRI: DensityFunctionalTheoryMethod
comment: A DFT method is a computational quantum mechanical modelling method used to investigate the electronic structure based on optimization of the energy over electronic densities.

Exchange Correlation Energy Functional
type: Class
subclass of: Thing
prefix IRI: ExchangeCorrelationEnergyFunctional
comment: An ExchangeCorrelationEnergyFunctional is a functional to compute the exchange correlation energy.

Generalized Gradient Approximation
type: Class
subclass of: Exchange Correlation Energy Functional
prefix IRI: GeneralizedGradientApproximation
comment: A GeneralizedGradientApproximation is a classification of exchange correlation energy functionals that only use the local value of the electronic density and its gradient.

Hartree Fock Method
type: Class
subclass of: Computational Method
prefix IRI: HartreeFockMethod
comment: A Hartree Fock method is a computational quantum mechanical modelling method used to investigate the electronic structure based on variational search over wave functions.

Hybrid Functional
type: Class
subclass of: Exchange Correlation Energy Functional
prefix IRI: HybridFunctional
comment: A hybrid functional is a classification of exchange correlation energy functionals that combine exact exchange from HartreeFock theory with another exchange correlation energy approximation.

Hybrid Generalized Gradient Approximation
type: Class
subclass of: Hybrid Functional
prefix IRI: HybridGeneralizedGradientApproximation
comment: A hybrid generalized gradient approximation is a classification of exchange correlation energy functionals that combine exact exchange from Hartree–Fock theory with generalized gradient approximation.

Hybrid meta Generalized Gradient Approximation
type: Class
subclass of: Hybrid Functional
prefix IRI: HybridmetaGeneralizedGradientApproximation
comment: A hybrid meta generalized gradient approximation is a classification of exchange correlation energy functionals that combine exact exchange from Hartree–Fock theory with meta generalized gradient approximation.

Local Density Approximation
type: Class
subclass of: Exchange Correlation Energy Functional
prefix IRI: LocalDensityApproximation
comment: An LDA is a classification of exchange correlation energy functionals that only use the local value of the electronic density.

meta Generalized Gradient Approximation
type: Class
subclass of: Exchange Correlation Energy Functional
prefix IRI: metaGeneralizedGradientApproximation
comment: A metaGeneralizedGradientApproximation is a classification of exchange correlation energy functionals that only use the local value of the electronic density and its gradient and the Kohn–Sham orbital kinetic energy density.

Calculated Property
type: Class
subclass of: Property
disjoint with: Physical Property
prefix IRI: CalculatedProperty
comment: A calculated property is a proprty that is a result from a calculation.

Calculation
type: Class
subclass of: Thing
subclass of: Class
  intersection of: Restriction
    on property: has input property
    some values from: Property
  intersection of: Restriction
    on property: has input property
    all values from: Property
  intersection of: Restriction
    on property: has output calculated property
    all values from: Calculated Property
subclass of: Class
  intersection of: Restriction
    on property: has input structure
    some values from: Structure
  intersection of: Restriction
    on property: has input structure
    all values from: Structure
  intersection of: Restriction
    on property: has output structure
    all values from: Structure
subclass of: Restriction
  on property: wasAssociatedWith
  some values from: SoftwareAgent
subclass of: Restriction
  on property: has computational method
  qualified cardinality: 1
  on class: Computational Method
prefix IRI: Calculation
prefix IRI: core:Calculation
comment: A calculation is the use of a specific computational method to process structures and/or properties into output structures and/or calculated properties.

Physical Property
type: Class
subclass of: Property
prefix IRI: PhysicalProperty
comment: A physical property is an objective property over a physical system. (ie, a property pertains to the physical reality)

Property
type: Class
subclass of: Quantity
subclass of: Class
  intersection of: Restriction
    on property: wasAttributedTo
    all values from: Reference Agent
  intersection of: Restriction
    on property: wasAttributedTo
    qualified cardinality: 1
    on class: Reference Agent
prefix IRI: Property
comment: A property in materials design is data pertaining to at least one material or materials system.

Structure
type: Class
subclass of: Thing
subclass of: Class
  intersection of: Restriction
    on property: relates to material
  intersection of: Restriction
    on property: relates to material
subclass of: Class
  intersection of: Restriction
    on property: has basis
    some values from: Basis
  intersection of: Restriction
    on property: has basis
    all values from: Basis
  intersection of: Restriction
    on property: has lattice
    all values from: Lattice
subclass of: Class
  intersection of: Restriction
    on property: has occupancy
    some values from: Occupancy
  intersection of: Restriction
    on property: has occupancy
    all values from: Occupancy
subclass of: Class
  intersection of: Restriction
    on property: wasAttributedTo
    all values from: Reference Agent
  intersection of: Restriction
    on property: wasAttributedTo
    qualified cardinality: 1
    on class: Reference Agent
subclass of: Class
  intersection of: Restriction
    on property: has composition
    all values from: Composition
  intersection of: Restriction
    on property: has composition
    qualified cardinality: 1
    on class: Composition
subclass of: Class
  intersection of: Restriction
    on property: has space group
    all values from: Space Group
  intersection of: Restriction
    on property: has space group
    qualified cardinality: 1
    on class: Space Group
prefix IRI: Structure
prefix IRI: core:Structure
comment: A structure is the information of the sites and their occupancies in a material or materials system.

Reference Agent
type: Class
subclass of: Agent
prefix IRI: ReferenceAgent
comment: A reference agent is the representation of the reference that the structure or property refer to.

Angle Triple
type: Class
subclass of: Thing
subclass of: Restriction
  on property: Angle_alpha
  qualified cardinality: 1
  on data range: double
subclass of: Restriction
  on property: Angle_beta
  qualified cardinality: 1
  on data range: double
subclass of: Restriction
  on property: Angle_gamma
  qualified cardinality: 1
  on data range: double
prefix IRI: structure:AngleTriple
comment: A angle triple is a vector of three angles which represent the angles among three bases in a cell.

Axis Vectors
type: Class
subclass of: Thing
subclass of: Class
  intersection of: Restriction
    on property: has a_axis vector
    qualified cardinality: 1
    on class: Coordinate Vector
  intersection of: Restriction
    on property: has b_axis vector
    qualified cardinality: 1
    on class: Coordinate Vector
  intersection of: Restriction
    on property: has c_axis vector
    qualified cardinality: 1
    on class: Coordinate Vector
prefix IRI: structure:AxisVectors
comment: An axis-vectors is the three vectors which represent the bases of cell.

Basis
type: Class
subclass of: Thing
subclass of: Class
  union of: Class
    intersection of: Restriction
      on property: has angle vector
      qualified cardinality: 1
      on class: Angle Triple
    intersection of: Restriction
      on property: has length vector
      qualified cardinality: 1
      on class: Length Triple
  union of: Restriction
    on property: has axis vectors
    qualified cardinality: 1
    on class: Axis Vectors
prefix IRI: structure:Basis
comment: A basis defines a spatial unit used to express fractional coordinates.

Composition
type: Class
subclass of: Thing
prefix IRI: structure:Composition
comment: A composition is used to represent what chemical elements composing a structure and the ratio of the chemical elements.

Coordinate Vector
type: Class
subclass of: Thing
subclass of: Restriction
  on property: X_axis coordinate
  qualified cardinality: 1
  on data range: double
subclass of: Restriction
  on property: Y_axis coordinate
  qualified cardinality: 1
  on data range: double
subclass of: Restriction
  on property: Z_axis coordinate
  qualified cardinality: 1
  on data range: double
prefix IRI: structure:CoordinateVector
comment: A coordinate vector is the coordinates of a point in space.

Lattice
type: Class
subclass of: Thing
subclass of: Class
  union of: Class
    intersection of: Restriction
      on property: has angle vector
      qualified cardinality: 1
      on class: Angle Triple
    intersection of: Restriction
      on property: has length vector
      qualified cardinality: 1
      on class: Length Triple
  union of: Restriction
    on property: has axis vectors
    qualified cardinality: 1
    on class: Axis Vectors
prefix IRI: structure:Lattice
comment: A lattice defines a peroidic arrangement of one or more atoms.

Length Triple
type: Class
subclass of: Thing
subclass of: Restriction
  on property: Length_a
  qualified cardinality: 1
  on data range: double
subclass of: Restriction
  on property: Length_b
  qualified cardinality: 1
  on data range: double
subclass of: Restriction
  on property: Length_c
  qualified cardinality: 1
  on data range: double
prefix IRI: structure:LengthTriple
comment: A length triple defines the three parameters (a, b, c) that represent the lengths in three axes respectively.

Occupancy
type: Class
subclass of: Thing
subclass of: Class
  intersection of: Restriction
    on property: has site
    some values from: Site
  intersection of: Restriction
    on property: has site
    all values from: Site
subclass of: Class
  intersection of: Restriction
    on property: has species
    some values from: Species
  intersection of: Restriction
    on property: has species
    all values from: Species
prefix IRI: structure:Occupancy
comment: An occupancy ties a specific species to a site.

Point Group
type: Class
subclass of: Thing
subclass of: Restriction
  on property: point group Hermann-Mauguin name
  qualified cardinality: 1
  on data range: string
prefix IRI: structure:PointGroup
comment: A group of linear mappings of vector space, which is corresonpond to the group of motions in point space determining the symmetry of the macroscopic crystal, is called the point group of the crystal, furthermore of the crystal structure, and is also called the point group of its space group.
see also: International Tables for Crystallography, Volume A, Fourth, revised edition, Section 8.1.5.

Site
type: Class
subclass of: Thing
subclass of: Class
  intersection of: Restriction
    on property: has cartesian coordinates
    all values from: Coordinate Vector
  intersection of: Restriction
    on property: has cartesian coordinates
    max qualified cardinality: 1
    on class: Coordinate Vector
subclass of: Class
  intersection of: Restriction
    on property: has fractional coordinates
    all values from: Coordinate Vector
  intersection of: Restriction
    on property: has fractional coordinates
    max qualified cardinality: 1
    on class: Coordinate Vector
prefix IRI: structure:Site
comment: A site is a point in a lattice.

Space Group
type: Class
subclass of: Thing
subclass of: Class
  intersection of: Restriction
    on property: has point group
    some values from: Point Group
  intersection of: Restriction
    on property: has point group
    all values from: Point Group
subclass of: Restriction
  on property: space group ID
  qualified cardinality: 1
  on data range: integer
subclass of: Restriction
  on property: space group symbol
  qualified cardinality: 1
  on data range: string
prefix IRI: structure:SpaceGroup
comment: A space group is the symmetry group of a three-dimensional crystal pattern is called its space group.
see also: International Tables for Crystallography, Volume !, Fourth, revised edition, Section 8.1.5.

Species
type: Class
subclass of: Thing
subclass of: Restriction
  on property: has element
  qualified cardinality: 1
  on class: Atom
prefix IRI: structure:Species
comment: A species is the combination of atoms on each site.

versionSubject
version info: 1.0

Materials Design Ontology - Calculation Module
preferred namespace uri: https://w3id.org/mdo/calculation/1.0/
preferred namespace prefix: calculation
created: 2019-11-07
comment: This is the calculation module of Materials Design Ontology.
license: https://github.com/huanyu-li/Materials-Design-Ontology/blob/master/LICENSE
contributor: Rickard Armiento
version info: 1.0
creator: Huanyu Li
contributor: Patrick Lambrix

Materials Design Ontology - Core Module
comment: This is the core module in Materials Design Ontology.
license: https://github.com/huanyu-li/Materials-Design-Ontology/blob/master/LICENSE
preferred namespace prefix: core
contributor: Patrick Lambrix
version info: 1.0
created: 2019-11-07
creator: Huanyu Li
contributor: Rickard Armiento
preferred namespace uri: https://w3id.org/mdo/core/1.0/

Materials Design Ontology - Full
contributor: Patrick Lambrix
preferred namespace prefix: mdo
version info: 1.0
comment: This is the Materials Design Ontology.
preferred namespace uri: https://w3id.org/mdo/full/1.0/
created: 2019-11-07
creator: Huanyu Li
contributor: Rickard Armiento
license: https://github.com/huanyu-li/Materials-Design-Ontology/blob/master/LICENSE

Materials Design Ontology - Provenance Module
comment: This is the provenance module of Materials Design Ontology.
created: 2020-04-02
preferred namespace prefix: provenance
creator: Huanyu Li
contributor: Patrick Lambrix
version info: 1.0
license: https://github.com/huanyu-li/Materials-Design-Ontology/blob/master/LICENSE
preferred namespace uri: https://w3id.org/mdo/provenance/1.0/
contributor: Rickard Armiento

Materials Design Ontology - Structure Module
preferred namespace uri: https://w3id.org/mdo/structure/1.0/
creator: Huanyu Li
preferred namespace prefix: structure
contributor: Rickard Armiento
license: https://github.com/huanyu-li/Materials-Design-Ontology/blob/master/LICENSE
contributor: Patrick Lambrix
created: 2019-11-07
comment: This is the structure module in Materials Design Ontology.
version info: 1.0