Patrick Lambrix Rickard Armiento 2019-11-07 2020-04-02 Huanyu Li https://github.com/huanyu-li/Materials-Design-Ontology/blob/master/LICENSE Materials Design Ontology - Calculation Module Materials Design Ontology - Core Module Materials Design Ontology - Full Materials Design Ontology - Provenance Module Materials Design Ontology - Structure Module calculation core mdo provenance structure https://w3id.org/mdo/calculation/1.0/ https://w3id.org/mdo/core/1.0/ https://w3id.org/mdo/full/1.0/ https://w3id.org/mdo/provenance/1.0/ https://w3id.org/mdo/structure/1.0/ 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. https://github.com/huanyu-li/Materials-Design-Ontology 1.0 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. ID 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 emmo:EMMO_4207e895_8b83_4318_996a_72cfb32acd94 Material 1 Atom qudt:Quantity qudt:QuantityKind qudt:QuantityValue qudt-unit:Unit 1 ComputationalMethod A computational method is a way to process structures and/or properties into output structures and/or calculated properties. Computational Method ComputationalMethodParameter A computational method parameter is a parameter used in a computational method. Computational Method Parameter DensityFunctionalTheoryMethod 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 ExchangeCorrelationEnergyFunctional An ExchangeCorrelationEnergyFunctional is a functional to compute the exchange correlation energy. Exchange Correlation Energy Functional GeneralizedGradientApproximation 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 HartreeFockMethod 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 HybridFunctional 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 HybridGeneralizedGradientApproximation 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 HybridmetaGeneralizedGradientApproximation 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 LocalDensityApproximation An LDA is a classification of exchange correlation energy functionals that only use the local value of the electronic density. Local Density Approximation metaGeneralizedGradientApproximation 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 CalculatedProperty A calculated property is a proprty that is a result from a calculation. Calculated Property 1 Calculation core:Calculation A calculation is the use of a specific computational method to process structures and/or properties into output structures and/or calculated properties. Calculation PhysicalProperty A physical property is an objective property over a physical system. (ie, a property pertains to the physical reality) Physical Property 1 Property A property in materials design is data pertaining to at least one material or materials system. Property 1 1 1 Structure core:Structure A structure is the information of the sites and their occupancies in a material or materials system. Structure ReferenceAgent A reference agent is the representation of the reference that the structure or property refer to. Reference Agent 1 1 1 structure:AngleTriple A angle triple is a vector of three angles which represent the angles among three bases in a cell. Angle Triple 1 1 1 structure:AxisVectors An axis-vectors is the three vectors which represent the bases of cell. Axis Vectors 1 1 1 structure:Basis A basis defines a spatial unit used to express fractional coordinates. Basis structure:Composition A composition is used to represent what chemical elements composing a structure and the ratio of the chemical elements. Composition 1 1 1 structure:CoordinateVector A coordinate vector is the coordinates of a point in space. Coordinate Vector 1 1 1 structure:Lattice A lattice defines a peroidic arrangement of one or more atoms. Lattice 1 1 1 structure:LengthTriple A length triple defines the three parameters (a, b, c) that represent the lengths in three axes respectively. Length Triple structure:Occupancy An occupancy ties a specific species to a site. Occupancy 1 structure:PointGroup 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. 1 1 structure:Site A site is a point in a lattice. Site 1 1 structure:SpaceGroup 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. 1 structure:Species A species is the combination of atoms on each site. Species 1.0 https://w3id.org/mdo/calculation/1.0/ calculation 2019-11-07 This is the calculation module of Materials Design Ontology. https://github.com/huanyu-li/Materials-Design-Ontology/blob/master/LICENSE Rickard Armiento 1.0 Materials Design Ontology - Calculation Module Huanyu Li Patrick Lambrix https://github.com/huanyu-li/Materials-Design-Ontology This is the core module in Materials Design Ontology. https://github.com/huanyu-li/Materials-Design-Ontology/blob/master/LICENSE core Patrick Lambrix https://github.com/huanyu-li/Materials-Design-Ontology 1.0 2019-11-07 Materials Design Ontology - Core Module Huanyu Li Rickard Armiento https://w3id.org/mdo/core/1.0/ Patrick Lambrix Materials Design Ontology - Full mdo https://github.com/huanyu-li/Materials-Design-Ontology 1.0 This is the Materials Design Ontology. https://w3id.org/mdo/full/1.0/ 2019-11-07 Huanyu Li Rickard Armiento https://github.com/huanyu-li/Materials-Design-Ontology/blob/master/LICENSE This is the provenance module of Materials Design Ontology. Materials Design Ontology - Provenance Module 2020-04-02 https://github.com/huanyu-li/Materials-Design-Ontology provenance Huanyu Li Patrick Lambrix 1.0 https://github.com/huanyu-li/Materials-Design-Ontology/blob/master/LICENSE https://w3id.org/mdo/provenance/1.0/ Rickard Armiento https://w3id.org/mdo/structure/1.0/ Huanyu Li structure Rickard Armiento https://github.com/huanyu-li/Materials-Design-Ontology/blob/master/LICENSE Patrick Lambrix Materials Design Ontology - Structure Module 2019-11-07 https://github.com/huanyu-li/Materials-Design-Ontology This is the structure module in Materials Design Ontology. 1.0