Materials Design Ontology - Calculation Module
Materials Design Ontology - Core Module
Materials Design Ontology - Full
Materials Design Ontology - Provenance Module
Materials Design Ontology - Structure Module
This is the Materials Design Ontology.
This is the calculation module of Materials Design Ontology.
This is the core module in Materials Design Ontology.
This is the provenance module of Materials Design Ontology.
This is the structure module in Materials Design Ontology.
hasComputationalMethod represents the relationship between a calculation and a computational method it uses.
has computational method
hasParameter represents the relationship between a calculation and the parameters it has.
has parameter
hasXCFunctional represents the relationship between a density functional theory method and the exchange-correlation energy functionals it takes.
has XC functional
hasInputProperty represents the relationship between a calculation and the properties it takes as input.
has input property
hasInputStructure represents the relationship between a calculation and the structures it takes as input.
has input structure
hasOutputCalculatedProperty represents the relationship between a calculation and the calculated properties it outputs.
has output calculated property
hasOutputStructure represents the relationship between a calculation and the structures it outputs.
has output structure
hasQuantityValue represents the relationship between a property and quantity value it takes.
has quantity value
relatesToMaterial represents the relationship between a structure and the materials it comes from.
relates to material
relatesToStructure represents the relationship between a property and the structures it comes from.
relates to structure
hasAngleVector represents the relationship between a basis or a lattice and an angle triple it has.
has angle vector
hasAxisVectors represents the relationship between a basis or a lattice and a axis-vectors it has.
has axis vectors
hasBasis represents the relationship between a structure and the bases it has.
has basis
hasCartesianCoordinates represents the relationship between a site and coordinates in cartesian format it has.
has cartesian coordinates
hasComposition represents the relationship between a structure and a a composition it has.
has composition
hasElement represents the relationship between a species and atoms it has.
has element
hasFractionalCoordinates represents the relationship between a site and coordinates in fractional format it has.
has fractional coordinates
hasLattice represents the relationship between a structure and lattices in it has.
has lattice
hasLengthVector represents the relationship between a basis or a lattice and a length triple it has.
has length vector
hasOccupancy represents the relationship between a structure and occupancies it has.
has occupancy
hasPointGroup represents the relationship between a space group and point groups it corresponds to.
has point group
hasSite represents the relationship between an occupancy and sites it ties.
has site
hasSpaceGroup represents the relationship between a structure and a space group it corresponds to.
has space group
hasSpecies represents the relationship between an occupancy and species it ties.
has species
has_a_axisVector represents the relationship between an axis-vectors and a coordinate vector to define the coordiantes of the translation vector (a).
has a_axis vector
has_b_axisVector represents the relationship between an axis-vectors and a coordinate vector to define the coordiantes of the translation vector (b).
has b_axis vector
has_c_axisVector represents the relationship between an axis-vectors and a coordinate vector to define the coordiantes of the translation vector (c).
has c_axis vector
ParameterName represents that a computational method parameter has the name in a string.
parameter name
ParameterValue represents that a computational method parameter has the value in a string.
parameter value
ID represents that a calculation has the unique ID in a string.
PropertyName represents that a property has the name in a string.
property name
AuthorName represents that a reference agent has the author's name in a string.
author name
DOI represents that a reference agent has the DOI in a string.
DOI
DatabaseName represents that a reference agent has the database's name in a string.
database name
PublicationDateTime represents that a reference agent has the date time in a dateTime.
publication dateTime
PublicationTitle represents that a reference agent has the publication's title in a string.
publication title
SoftwareName represents that a software agent has the name in a string.
software name
URL represents that a reference agent has the URL in a string.
URL
Angle_alpha represents that an angle triple has the alpha angle's value in a double.
Angle_alpha
Angle_beta represents that an angle triple has the beta angle's value in a double.
Angle_beta
Angle_gamma represents that an angle triple has the gamma angle's value in a double.
Angle_gamma
AnonymousFormula represents that a composition has the anonymous formula in a string.
anonymous formula
DescriptiveFormula represents that a composition has the descriptive formula in a string.
descriptive formula
ElementRatio represents that a species has the ratio in a double.
element ratio
HillFormula represents that a composition has the hill formula in a string.
hill formula
LatticeType represents that a lattice has the type in a string.
lattice type
LatticeVolume represents that a lattice has the volume in a double.
lattice volume
Length_a represents that a length triple has the 'a' value in a double.
Length_a
Length_b represents that a length triple has the 'b' value in a double.
Length_b
Length_c represents that a length triple has the 'c' value in a double.
Length_c
PointGroupHMName represents that a point group has the Hermann-Mauguin in a string.
point group Hermann-Mauguin name
ReducedFormula represents that a composition has the reduced formula in a string.
reduced formula
SpaceGroupID represents that a space group has the unique ID in an integer.
space group ID
SpaceGroupSymbol represents that a space group has the symbol in a string.
space group symbol
X_axisCoordinate represents that a coordinate vector has the value of a coordinate in a double in X axis.
X_axis coordinate
Y_axisCoordinate represents that a coordinate vector has the value of a coordinate in a double in Y axis.
Y_axis coordinate
Z_axisCoordinate represents that a coordinate vector has the value of a coordinate in a double in Z axis.
Z_axis coordinate
A computational method is a way to process structures and/or properties into output structures and/or calculated properties.
Computational Method
A computational method parameter is a parameter used in a computational method.
Computational Method Parameter
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.
Density Functional Theory Method
An ExchangeCorrelationEnergyFunctional is a functional to compute the exchange correlation energy.
Exchange Correlation Energy Functional
A GeneralizedGradientApproximation is a classification of exchange correlation energy functionals that only use the local value of the electronic density and its gradient.
Generalized Gradient Approximation
A Hartree Fock method is a computational quantum mechanical modelling method used to investigate the electronic structure based on variational search over wave functions.
Hartree Fock Method
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 Functional
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 Generalized Gradient Approximation
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.
Hybrid meta Generalized Gradient Approximation
An LDA is a classification of exchange correlation energy functionals that only use the local value of the electronic density.
Local Density Approximation
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.
meta Generalized Gradient Approximation
A calculated property is a proprty that is a result from a calculation.
Calculated Property
A calculation is the use of a specific computational method to process structures and/or properties into output structures and/or calculated properties.
Calculation
A physical property is an objective property over a physical system. (ie, a property pertains to the physical reality)
Physical Property
A property in materials design is data pertaining to at least one material or materials system.
Property
A structure is the information of the sites and their occupancies in a material or materials system.
Structure
A reference agent is the representation of the reference that the structure or property refer to.
Reference Agent
A angle triple is a vector of three angles which represent the angles among three bases in a cell.
Angle Triple
An axis-vectors is the three vectors which represent the bases of cell.
Axis Vectors
A basis defines a spatial unit used to express fractional coordinates.
Basis
A composition is used to represent what chemical elements composing a structure and the ratio of the chemical elements.
Composition
A coordinate vector is the coordinates of a point in space.
Coordinate Vector
A lattice defines a peroidic arrangement of one or more atoms.
Lattice
A length triple defines the three parameters (a, b, c) that represent the lengths in three axes respectively.
Length Triple
An occupancy ties a specific species to a site.
Occupancy
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.
Point Group
International Tables for Crystallography, Volume A, Fourth, revised edition, Section 8.1.5.
A site is a point in a lattice.
Site
A space group is the symmetry group of a three-dimensional crystal pattern is called its space group.
Space Group
International Tables for Crystallography, Volume !, Fourth, revised edition, Section 8.1.5.
A species is the combination of atoms on each site.
Species