An Ontology for Theoretical Chemistry
Speaker: Mario Wolter
Affiliation: Institute of Physical and Theoretical Chemistry, TU Braunschweig, Gaußstraße 17, 38106 Brau, nschweig, Germany
Type: Workshop / Discussion
Abstract
This workshop introduces participants to ontologies and their role in standardizing theoretic
al chemistry. I will present ongoing work on the Basis Set Exchange Ontology\cite{BSEO}, whic
h uses data from the Basis Set Exchange\cite{BSE}. The focus on the BSEO as a starting point
serves as a learning platform for developing ontologies with modern tools and workflows and
also develop as usable ontology on basis sets.
Workshop goals:
- Introduction to ontologies: concepts, tools, and best practices for theoretical chemistry.
- Presentation of current BSEO development
- Hands-on guidance on how to contribute to BSEO
- Collaborative design of how other areas of theoretical chemistry can be modeled in ontology form, using BSEO as a template.
By the end of the workshop, participants will be able to navigate ontology tools, understand the current BSEO structure, and actively contribute to extending it to further domains of the oretical chemistry.
Basis Set Exchange Ontology (BSEO): https://github.com/NFDI4Chem/basis-set-exchange-ontology Basis Set Exchange (BSE): https://www.basissetexchange.org