Ontologies
ONTOCOMPCHEM

OntoCompChem (ONTOCOMPCHEM)

Last submission date February 16, 2026

General information

OntoCompChem is an ontology for representing quantum-chemistry calculations, including computation objective, software, level of theory, charge/spin settings, and resulting properties such as converged energies, frontier orbitals, optimized geometries, and vibrational outputs. It is used to make computational chemistry results interoperable and queryable in knowledge-graph workflows. See more...
Initial created on February 8, 2026. For additional information, contact Mat Portal Admin.

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http://theworldavatar.com/ontology/ontocompchem/ontocompchem.owl
http://theworldavatar.com/ontology/ontocompchem/ontocompchem.owl
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https://dev.matportal.org/ontologies/ONTOCOMPCHEM
https://dev.matportal.org/ontologies/ONTOCOMPCHEM
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