Upload QM log

cclib + OntoCompChem · semantic triples and ML inputs in under 5 minutes

Drag & drop your QM log file

Single file or ZIP · up to 1 GB per file · up to 100 queued at once

Auto-validate & semantic mapping

Generate OntoCompChem RDF triples

Map to OntoSpecies (KB ⊨ ψ propositional-logic validation)

Convert to ML inputs (HOMO/LUMO features + coordinate tensor)

Mark as public dataset (CC BY)

Supported software

GGaussian 09/16.log / .out

OORCA 5/6.out

PPsi4.out

NNWChem.out

QQ-Chem.out

CCP2K.out

Auto-extracted properties

SCF / DFT energyHOMO · LUMO orbital energyBand gapMulliken · CHELPG · NPA chargesDipole momentVibrational frequencies · IR intensityEnthalpy · entropy · free energyAtom coordinates · bond lengths · anglesMolecular multiplicity · charge