(Towards) An Ontology for Theoretical Chemistry

Presentation given at the Ontologies4Chem Workshop 2025. Abstract:Surprisingly, no comprehensive ontology exists for theoretical chemistry. Several partly overlapping projects already address fragments of theoretical chemistry or focus on specific software packages (e.g. OntoCompChem or MolSSI QCSchema). In the process of building a comprehensive ontology for theoretical chemistry we should align with these existing vocabularies to maximise interoperability. Early adoption can be catalysed by embedding identifiers into widely used computational packages (e.g., ORCA) and data repositories (e.g., Chemotion, NOMAD, QCArchive), thus ensuring immediate practical value. By uniting theoretical chemists around a shared semantic framework, the proposed ontology will accelerate method innovation, improve software sustainability, and unlock new possibilities for machine learning.