• Preprint 294

Technical Report 294, c4e-Preprint Series, Cambridge

OntoPESScan: An Ontology for the Exploration of Potential Energy Surfaces

Reference: Technical Report 294, c4e-Preprint Series, Cambridge, 2022

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  • The OntoPESScan ontology is developed for representing potential energy surfaces.
  • OntoPESScan is linked to the existing OntoSpecies and OntoCompChem ontologies.
  • A forcefield fitting agent is developed to fit data in OntoPESScan on-the-fly.
  • The agent successfully fits forcefields to surfaces of ethanol and π-radical PAHs.

Graphical abstract In this work, a new OntoPESScan ontology is developed for the semantic representation of potential energy surfaces (PES), a central concept in computational chemistry. This ontology is developed in line with knowledge graph principles and The World Avatar (TWA) project. OntoPESScan is linked to other ontologies for chemistry in TWA, including OntoSpecies, which helps uniquely identify species along the PES and access their properties, and OntoCompChem, which allows association of potential energy surfaces with the quantum chemical calculations and concepts used to derive them. A forcefield fitting agent is also developed that makes use of the information in the OntoPESScan ontology to fit force fields to reactive surfaces of interest on the fly by making use of the empirical valence bond methodology. This agent is demonstrated to successfully parametrise two cases, a PES on ethanol, and a PES on a localized π-radical PAH hypothesized to play a role in soot formation during combustion. OntoPESSCan is an extension to the capabilities of TWA, and in conjunction with potential further ontological support for molecular dynamics and reactions, will further progress towards an open, continuous, and self-growing knowledge graph for chemistry.

Material from this preprint has been published in ACS Omega.


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