Patrick Lambrix Rickard Armiento 2022-08-02 Huanyu Li https://github.com/LiUSemWeb/Materials-Design-Ontology/blob/master/LICENSE Materials Design Ontology - Core Module core https://w3id.org/mdo/core/1.1/ This is the core module in Materials Design Ontology. https://github.com/LiUSemWeb/Materials-Design-Ontology 1.1 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 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 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 Material A physical property is an objective property over a physical system (i.e., something that at least in principle can be measured in an experiment). Note that PhysicalProperty does not represent the outcome of such a measurement, only the abstract notion of the property. For example, let OpticalBandGap be a sub-concept of PhysicalProperty to represent the physically measurable threshold for photons absorbed by a material. Next, consider a calculation based on the DensityFunctionalTheoryMethod in the Calculation module using the HybridGeneralizedGradientApproximation Heyd-Scuseria-Ernzerhof (HSE). To represent the outcome of this calculation, HSEKohn-ShamBandGap can be introduced as a sub-concept of CalculatedProperty. This concept arguably is an approximation of OpticalBandGap (but they are not equivalent concepts) Physical Property A property in materials design is data pertaining to at least one material or materials system, representing a quantifiable aspect of one material or materials system. It is specialized into the disjoint concepts CalculatedProperty and PhysicalProperty Property A structure is the information of the sites and their occupancies in a material or materials system. Structure