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Extending atomistic with concepts for documenting atomistic calculations #11

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Extending atomistic with concepts for documenting atomistic calculations #11

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41 changes: 41 additions & 0 deletions atomistic.ttl
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Expand Up @@ -51,6 +51,16 @@ email: [email protected]"""@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 <https://w3id.org/emmo#EMMO_8e52c42b_e879_4473_9fa1_4b23428b392b> ;
rdfs:domain <https://w3id.org/emmo#EMMO_a96e2152_40e7_409c_a53a_fdb9f141eb6a> ;
rdfs:range <https://w3id.org/emmo#EMMO_21205421_5783_4d3e_81e5_10c5d894a88a> ;
core:prefLabel "hasSpecies"@en ;
<https://w3id.org/emmo#EMMO_967080e5_2f42_4eb2_a3a9_c58143e835f9> "Relates a material to the species it is made of."@en ;
<https://w3id.org/emmo#EMMO_c7b62dd7_063a_4c2a_8504_42f7264ba83f> "Intended for documeting what kind of atoms a material is made of."@en .


### https://w3id.org/emmo/domain/atomistic#42812fef-145a-56e9-9c18-72bd32214455
<https://w3id.org/emmo/domain/atomistic#42812fef-145a-56e9-9c18-72bd32214455> rdf:type owl:ObjectProperty ;
rdfs:subPropertyOf <https://w3id.org/emmo#EMMO_e1097637_70d2_4895_973f_2396f04fa204> ;
Expand All @@ -63,6 +73,37 @@ email: [email protected]"""@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 ;
<https://w3id.org/emmo#EMMO_967080e5_2f42_4eb2_a3a9_c58143e835f9> "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 <https://w3id.org/emmo#EMMO_8d4962d7_9608_44f7_a2f1_82a4bb173f4a> ;
core:example "NVChem - a physical based software that implements both DFT and forcefields."@en ;
core:prefLabel "AtomicSimulationSoftware"@en ;
<https://w3id.org/emmo#EMMO_967080e5_2f42_4eb2_a3a9_c58143e835f9> "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 ;
<https://w3id.org/emmo#EMMO_967080e5_2f42_4eb2_a3a9_c58143e835f9> "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 <https://w3id.org/emmo#EMMO_5dd63d84_57f5_4b79_b760_fe940c06680d> ;
core:prefLabel "DFTComputation"@en ;
<https://w3id.org/emmo#EMMO_967080e5_2f42_4eb2_a3a9_c58143e835f9> "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 ;
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