diff --git a/atomistic.ttl b/atomistic.ttl index 85e97ef..4203376 100644 --- a/atomistic.ttl +++ b/atomistic.ttl @@ -1,133 +1,162 @@ -@prefix : . -@prefix core: . -@prefix emmo: . +@prefix : . @prefix owl: . @prefix rdf: . -@prefix rdfs: . -@prefix term: . @prefix xml: . @prefix xsd: . +@prefix core: . +@prefix emmo: . +@prefix rdfs: . +@prefix term: . +@base . - a owl:Ontology ; - emmo:EMMO_5525a055_dda5_4556_8b91_f0d22fa676cc "https://creativecommons.org/licenses/by/4.0/legalcode"@en ; - term:abstract "An EMMO-based domain ontology for atomistic and electronic modelling.Atomistic is released under the Creative Commons Attribution 4.0 International license (CC BY 4.0)."@en ; - term:contributor "SINTEF"@en ; - term:creator "Francesca L. Bleken"@en, - "Jesper Friis"@en ; - term:publisher "EMMC ASBL"@en ; - term:title "Atomistic"@en ; - rdfs:comment """Contacts: + rdf:type owl:Ontology ; + owl:versionIRI ; + owl:imports ; + term:abstract "An EMMO-based domain ontology for atomistic and electronic modelling.Atomistic is released under the Creative Commons Attribution 4.0 International license (CC BY 4.0)."@en ; + term:contributor "SINTEF"@en ; + term:creator "Francesca L. Bleken"@en , + "Jesper Friis"@en ; + term:publisher "EMMC ASBL"@en ; + term:title "Atomistic"@en ; + rdfs:comment """Contacts: Jesper Friis SINTEF email: jesper.friis@sintef.no Francesca L. Bleken SINTEF -email: francesca.l.bleken@sintef.no"""@en, - "The EMMO requires FaCT++ reasoner plugin in order to visualize allinferences and class hierarchy (ctrl+R hotkey in Protege)."@en, - "This ontology is generated with data from the ASE Python package."@en ; - owl:imports ; - owl:versionIRI ; - owl:versionInfo "0.0.1"@en . - - a owl:Class ; - emmo:EMMO_967080e5_2f42_4eb2_a3a9_c58143e835f9 "Physical dimensionality of charge density."@en ; - rdfs:subClassOf emmo:EMMO_9895a1b4_f0a5_4167_ac5e_97db40b8bfcc ; - owl:equivalentClass [ a owl:Restriction ; - owl:hasValue "T+1 L-3 M0 I+1 Θ0 N0 J0"^^rdf:PlainLiteral ; - owl:onProperty emmo:EMMO_23b579e1_8088_45b5_9975_064014026c42 ] ; - core:prefLabel "ChargeDensityDimension"@en . - - a owl:Class ; - emmo:EMMO_967080e5_2f42_4eb2_a3a9_c58143e835f9 """An efficient computional method for solving the many-electron -(time-independent) Schrödinger equation."""@en ; - rdfs:subClassOf emmo:EMMO_6eca09be_17e9_445e_abc9_000aa61b7a11 ; - core:prefLabel "DensityFunctionalTheory"@en . - -:b65fe3b6-8477-5508-a066-2f7edcf25126 a owl:Class ; - emmo:EMMO_967080e5_2f42_4eb2_a3a9_c58143e835f9 """The Schrödinger equation for a fictious "Kohn-Sham" system of -non-interacting electrons that generates the same charge -density as the real interacting system."""@en ; - rdfs:comment "This is the equation that is solved with density functional theory."^^xsd:string ; - rdfs:subClassOf [ a owl:Restriction ; - owl:onProperty emmo:EMMO_b2282816_b7a3_44c6_b2cb_3feff1ceb7fe ; - owl:someValuesFrom ], - :acaafcb6-b65f-5996-93ed-2f486f5f2b30 ; - core:prefLabel "KohnShamEquation"@en . - -:fac61002-4a3d-5810-a430-ad5dad69c9a0 a owl:Class ; - emmo:EMMO_21ae69b4_235e_479d_8dd8_4f756f694c1b "TimeDependentSchrödingerEquation"@en ; - emmo:EMMO_967080e5_2f42_4eb2_a3a9_c58143e835f9 "The full time-dependent Schrödinger equation."@en ; - rdfs:subClassOf :c4dd4450-cc80-5de4-a8d6-db0651115a2c ; - core:prefLabel "TimeDependentSchrodingerEquation"@en . - - a owl:Class ; - emmo:EMMO_967080e5_2f42_4eb2_a3a9_c58143e835f9 "A mathematical operator with a physical interpretation."@en ; - rdfs:subClassOf emmo:EMMO_f6d0c26a_98b6_4cf8_8632_aa259131faaa ; - core:prefLabel "PhysicalOperator"@en . - - a owl:Class ; - emmo:EMMO_967080e5_2f42_4eb2_a3a9_c58143e835f9 """An operator corresponding to the sum of the kinetic energies plus -the potential energies for all the particles in the system."""@en ; - rdfs:subClassOf [ a owl:Restriction ; - owl:onProperty ; - owl:someValuesFrom emmo:EMMO_31ec09ba_1713_42cb_83c7_b38bf6f9ced2 ], - , - emmo:EMMO_6f5af708_f825_4feb_a0d1_a8d813d3022b ; - core:prefLabel "Hamiltonian"@en . - - a owl:ObjectProperty ; - emmo:EMMO_967080e5_2f42_4eb2_a3a9_c58143e835f9 "Relates a mathematical (or physical) operator to its eigenvalue."@en ; - rdfs:domain emmo:EMMO_f6d0c26a_98b6_4cf8_8632_aa259131faaa ; - rdfs:subPropertyOf emmo:EMMO_e1097637_70d2_4895_973f_2396f04fa204 ; - core:prefLabel "hasEigenvalue"@en . - - a owl:Class ; - emmo:EMMO_50c298c2_55a2_4068_b3ac_4e948c33181f "http://www.electropedia.org/iev/iev.nsf/display?openform&ievref=121-11-07"^^rdf:PlainLiteral ; - emmo:EMMO_967080e5_2f42_4eb2_a3a9_c58143e835f9 "Electric charge per volume."@en ; - emmo:EMMO_c84c6752_6d64_48cc_9500_e54a3c34898d "https://en.wikipedia.org/wiki/Charge_density"^^xsd:string ; - emmo:EMMO_de178b12_5d35_4bca_8efa_a4193162571d "T+1 L-3 M0 I+1 Θ0 N0 J0"^^rdf:PlainLiteral ; - emmo:EMMO_e55f2d7c_9893_48cd_b4a4_fdf38253bd20 "http://www.ontology-of-units-of-measure.org/resource/om-2/ElectricChargeDensity"^^rdf:PlainLiteral ; - emmo:EMMO_fe015383_afb3_44a6_ae86_043628697aa2 "https://doi.org/10.1351/goldbook.C00988"^^rdf:PlainLiteral ; - rdfs:subClassOf emmo:EMMO_2946d40b_24a1_47fa_8176_e3f79bb45064 ; - core:prefLabel "ChargeDensity"@en . - -:acaafcb6-b65f-5996-93ed-2f486f5f2b30 a owl:Class ; - emmo:EMMO_21ae69b4_235e_479d_8dd8_4f756f694c1b "TimeIndependentSchrödingerEquation"@en ; - emmo:EMMO_967080e5_2f42_4eb2_a3a9_c58143e835f9 """If the external potential does not depende on time, the Schrödinger -equation can be reduced to this time-independent form."""@en ; - rdfs:subClassOf :c4dd4450-cc80-5de4-a8d6-db0651115a2c ; - core:prefLabel "TimeIndependentSchrodingerEquation"@en . - -:df750ce7-fda1-5e9b-ba32-db96ec170577 a owl:Class ; - emmo:EMMO_967080e5_2f42_4eb2_a3a9_c58143e835f9 """A mathematical description of the quantum state of an isolated -quantum system. A wave function is a function of the degrees -of freedom corresponding to some maximal set of commuting -observables. Once such a representation is chosen, the wave -function can be derived from the quantum state."""@en ; - emmo:EMMO_c84c6752_6d64_48cc_9500_e54a3c34898d "https://en.wikipedia.org/wiki/Wave_function"^^rdf:PlainLiteral ; - emmo:EMMO_de178b12_5d35_4bca_8efa_a4193162571d "T0 L0 M0 I0 Θ0 N0 J0"^^rdf:PlainLiteral ; - rdfs:subClassOf emmo:EMMO_a66427d1_9932_4363_9ec5_7d91f2bfda1e ; - core:prefLabel "WaveFunction"@en . - -:c4dd4450-cc80-5de4-a8d6-db0651115a2c a owl:Class ; - emmo:EMMO_21ae69b4_235e_479d_8dd8_4f756f694c1b "SchrödingerEquation"@en ; - emmo:EMMO_967080e5_2f42_4eb2_a3a9_c58143e835f9 """A linear partial differential equation describing the wave +email: francesca.l.bleken@sintef.no"""@en , + "The EMMO requires FaCT++ reasoner plugin in order to visualize allinferences and class hierarchy (ctrl+R hotkey in Protege)."@en , + "This ontology is generated with data from the ASE Python package."@en ; + owl:versionInfo "0.0.1"@en ; + "https://creativecommons.org/licenses/by/4.0/legalcode"@en . + +################################################################# +# Annotation properties +################################################################# + +### https://w3id.org/emmo#EMMO_21ae69b4_235e_479d_8dd8_4f756f694c1b + rdf:type owl:AnnotationProperty . + + +### https://w3id.org/emmo#EMMO_5525a055_dda5_4556_8b91_f0d22fa676cc + rdf:type owl:AnnotationProperty . + + +### https://w3id.org/emmo#EMMO_de178b12_5d35_4bca_8efa_a4193162571d + rdf:type owl:AnnotationProperty . + + +################################################################# +# Object Properties +################################################################# + +### https://w3id.org/emmo/domain/atomistic#42812fef-145a-56e9-9c18-72bd32214455 + rdf:type owl:ObjectProperty ; + rdfs:subPropertyOf ; + rdfs:domain ; + core:prefLabel "hasEigenvalue"@en ; + "Relates a mathematical (or physical) operator to its eigenvalue."@en . + + +################################################################# +# Classes +################################################################# + +### 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 ; + core:prefLabel "TimeIndependentSchrodingerEquation"@en ; + "TimeIndependentSchrödingerEquation"@en ; + """If the external potential does not depende on time, the Schrödinger +equation can be reduced to this time-independent form."""@en . + + +### https://w3id.org/emmo/domain/atomistic#b65fe3b6-8477-5508-a066-2f7edcf25126 +:b65fe3b6-8477-5508-a066-2f7edcf25126 rdf:type owl:Class ; + rdfs:subClassOf :acaafcb6-b65f-5996-93ed-2f486f5f2b30 , + [ rdf:type owl:Restriction ; + owl:onProperty ; + owl:someValuesFrom + ] ; + rdfs:comment "This is the equation that is solved with density functional theory." ; + core:prefLabel "KohnShamEquation"@en ; + "The Schrödinger equation for a fictious \"Kohn-Sham\" system of non-interacting electrons that generates the same charge density as the real interacting system."@en . + + +### https://w3id.org/emmo/domain/atomistic#c4dd4450-cc80-5de4-a8d6-db0651115a2c +:c4dd4450-cc80-5de4-a8d6-db0651115a2c rdf:type owl:Class ; + rdfs:subClassOf , + [ rdf:type owl:Restriction ; + owl:onProperty ; + owl:someValuesFrom + ] , + [ rdf:type owl:Restriction ; + owl:onProperty ; + owl:someValuesFrom :df750ce7-fda1-5e9b-ba32-db96ec170577 + ] , + [ rdf:type owl:Restriction ; + owl:onProperty ; + owl:someValuesFrom + ] ; + core:prefLabel "SchrodingerEquation"@en ; + "SchrödingerEquation"@en ; + """A linear partial differential equation describing the wave function of a quantum-mechanical system. The exact form of the Schrödinger equation depends on the physical situation. The most general form is the time-dependent Schrödinger equation."""@en ; - emmo:EMMO_c84c6752_6d64_48cc_9500_e54a3c34898d "https://en.wikipedia.org/wiki/Schr%C3%B6dinger_equation"^^rdf:PlainLiteral ; - rdfs:subClassOf [ a owl:Restriction ; - owl:onProperty emmo:EMMO_b2282816_b7a3_44c6_b2cb_3feff1ceb7fe ; - owl:someValuesFrom :df750ce7-fda1-5e9b-ba32-db96ec170577 ], - [ a owl:Restriction ; - owl:onProperty emmo:EMMO_b2282816_b7a3_44c6_b2cb_3feff1ceb7fe ; - owl:someValuesFrom emmo:EMMO_31ec09ba_1713_42cb_83c7_b38bf6f9ced2 ], - [ a owl:Restriction ; - owl:onProperty emmo:EMMO_b2282816_b7a3_44c6_b2cb_3feff1ceb7fe ; - owl:someValuesFrom ], - emmo:EMMO_27c5d8c6_8af7_4d63_beb1_ec37cd8b3fa3 ; - core:prefLabel "SchrodingerEquation"@en . + "https://en.wikipedia.org/wiki/Schr%C3%B6dinger_equation" . + + +### https://w3id.org/emmo/domain/atomistic#df750ce7-fda1-5e9b-ba32-db96ec170577 +:df750ce7-fda1-5e9b-ba32-db96ec170577 rdf:type owl:Class ; + rdfs:subClassOf ; + core:prefLabel "WaveFunction"@en ; + """A mathematical description of the quantum state of an isolated +quantum system. A wave function is a function of the degrees +of freedom corresponding to some maximal set of commuting +observables. Once such a representation is chosen, the wave +function can be derived from the quantum state."""@en ; + "https://en.wikipedia.org/wiki/Wave_function" ; + "T0 L0 M0 I0 Θ0 N0 J0" . + + +### https://w3id.org/emmo/domain/atomistic#fac61002-4a3d-5810-a430-ad5dad69c9a0 +:fac61002-4a3d-5810-a430-ad5dad69c9a0 rdf:type owl:Class ; + rdfs:subClassOf :c4dd4450-cc80-5de4-a8d6-db0651115a2c ; + core:prefLabel "TimeDependentSchrodingerEquation"@en ; + "TimeDependentSchrödingerEquation"@en ; + "The full time-dependent Schrödinger equation."@en . + + +### https://w3id.org/emmo/domain/atomistic#08fd7117-66ac-5b6d-b65e-34a826675877 + rdf:type owl:Class ; + rdfs:subClassOf ; + core:prefLabel "PhysicalOperator"@en ; + "A mathematical operator with a physical interpretation."@en . + + +### https://w3id.org/emmo/domain/atomistic#42244404-98d1-582a-8fc0-3cdd2a9b3df6 + rdf:type owl:Class ; + rdfs:subClassOf , + , + [ rdf:type owl:Restriction ; + owl:onProperty ; + owl:someValuesFrom + ] ; + core:prefLabel "Hamiltonian"@en ; + """An operator corresponding to the sum of the kinetic energies plus +the potential energies for all the particles in the system."""@en . + + +### https://w3id.org/emmo/domain/atomistic#83a69cf2-00c1-58b8-915b-76cb3549890a + rdf:type owl:Class ; + rdfs:subClassOf ; + core:prefLabel "DensityFunctionalTheory"@en ; + """An efficient computional method for solving the many-electron +(time-independent) Schrödinger equation."""@en . + +### Generated by the OWL API (version 4.5.26.2023-07-17T20:34:13Z) https://github.com/owlcs/owlapi diff --git a/catalog-v001.xml b/catalog-v001.xml index 3c893a8..9a01cc3 100644 --- a/catalog-v001.xml +++ b/catalog-v001.xml @@ -1,7 +1,6 @@ - - +