diff --git a/atomistic.ttl b/atomistic.ttl index 4203376..a7027b0 100644 --- a/atomistic.ttl +++ b/atomistic.ttl @@ -51,6 +51,16 @@ email: francesca.l.bleken@sintef.no"""@en , # Object Properties ################################################################# +### https://w3id.org/emmo/domain/atomistic#EMMO_c2da4973_b83d_4581_a4b4_87ab401b8f5b +:EMMO_c2da4973_b83d_4581_a4b4_87ab401b8f5b rdf:type owl:ObjectProperty ; + rdfs:subPropertyOf ; + rdfs:domain ; + rdfs:range ; + core:prefLabel "hasSpecies"@en ; + "Relates a material to the species it is made of."@en ; + "Intended for documeting what kind of atoms a material is made of."@en . + + ### https://w3id.org/emmo/domain/atomistic#42812fef-145a-56e9-9c18-72bd32214455 rdf:type owl:ObjectProperty ; rdfs:subPropertyOf ; @@ -63,6 +73,37 @@ email: francesca.l.bleken@sintef.no"""@en , # Classes ################################################################# +### https://w3id.org/emmo/domain/atomistic#EMMO_070efd9c_b971_44ee_bd45_8c548a80a65d +:EMMO_070efd9c_b971_44ee_bd45_8c548a80a65d rdf:type owl:Class ; + rdfs:subClassOf :EMMO_3cd827b2_e9c6_4d08_a215_d22fd2a46298 ; + core:example "LAMMPS"@en ; + core:prefLabel "ForceFieldSimulationSoftware"@en ; + "Forcefield-based simulation software."@en . + + +### https://w3id.org/emmo/domain/atomistic#EMMO_3cd827b2_e9c6_4d08_a215_d22fd2a46298 +:EMMO_3cd827b2_e9c6_4d08_a215_d22fd2a46298 rdf:type owl:Class ; + rdfs:subClassOf ; + core:example "NVChem - a physical based software that implements both DFT and forcefields."@en ; + core:prefLabel "AtomicSimulationSoftware"@en ; + "The superclass of physical-based DFT and forcefield simulation softwares."@en . + + +### https://w3id.org/emmo/domain/atomistic#EMMO_429430f4_00e9_4157_a636_6cf798139e40 +:EMMO_429430f4_00e9_4157_a636_6cf798139e40 rdf:type owl:Class ; + rdfs:subClassOf :EMMO_3cd827b2_e9c6_4d08_a215_d22fd2a46298 ; + core:example "VASP, Quantum Expresso"@en ; + core:prefLabel "DFTSimulationSoftware"@en ; + "DFT-based simulation software."@en . + + +### https://w3id.org/emmo/domain/atomistic#EMMO_52a6103f_86a4_4710_9028_a49b4cef858e +:EMMO_52a6103f_86a4_4710_9028_a49b4cef858e rdf:type owl:Class ; + rdfs:subClassOf ; + core:prefLabel "DFTComputation"@en ; + "A computation that solves the Kohn-Sham equation (using DFT)."@en . + + ### https://w3id.org/emmo/domain/atomistic#acaafcb6-b65f-5996-93ed-2f486f5f2b30 :acaafcb6-b65f-5996-93ed-2f486f5f2b30 rdf:type owl:Class ; rdfs:subClassOf :c4dd4450-cc80-5de4-a8d6-db0651115a2c ;