13 June 2025 https://github.com/TheWorldAvatar/ontology/blob/main/LICENSE.txt c0599beca8df55873a1ab061dee64e52c510c6a0 An ontology developed for representing potential energy surface scans. 1 Defines a relationship between a given ScanPoint and associated calculation results. Defines the relationship between the PESScan and a fragment that is a species in OntoSpecies. Defines the relationship between the ScanCoordinate and an atom. Defines the relationship between the PESScan and ScanCoordinate. Defines the relationship between the ScanPoint and ScanCoordinateValue. Defines the relationship between the PESScan and ScanPoint . Defines the relationship between the PESScan and species in OntoSpecies. A description of what method is used to fit the potential energy surface scan. A source or provenance that provides more details on the fitting method used. A list of any parameters used to fit the potential energy surface scan. Defines a relationship between a given ScanPoint and the atom IDs in the input file used for the scan. Three atoms defining an angle coordinate along the potential energy surface. Four atoms defining a dihedral angle coordinate along the potential energy surface. Two atoms defining a distance coordinate along the potential energy surface. A scan of potential energy surface on a molecular system along defined scan coordinates. PESScan The atoms defining a path along the potential energy surface. Value of an actual scan coordinate at a given point on a potential energy surface. A single point on potential energy surface.