QC Conformer Ranking & Descriptors

Re-rank conformer ensembles with density functional theory: duplicates removed, staged r²SCAN-3c and ωB97M-V single points with GPU4PySCF, optional SMD or PCM implicit solvent and a quasi-RRHO free-energy correction, then Boltzmann populations, ensemble free energy and conformational entropy per molecule, with HOMO/LUMO gaps and dipoles for each conformer. Up to 200 conformers of 20 molecules, at most 50 atoms each.
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Conformer ensemble

Paste or upload 3D conformers with explicit hydrogens, such as a CREST or RDKit ensemble. Each SDF record is one conformer. Records tagged with molecule_index and structure_index (xTB / CREST structures.sdf) are grouped by molecule, so one upload can rank several molecules; untagged records are treated as conformers of one molecule. Upstream energy tags (energy_hartree, rel_energy_kcal_mol or energy_kcal_mol) prune high-energy conformers before any DFT.

or drop a file here

Vibrations for the thermal correction (optional)

Upload the vibrations.csv from an xTB / CREST frequency run (or PySCF freq) on the same conformers to add the quasi-RRHO free-energy correction, so conformers rank on free energy rather than electronic energy. Each record's molecule and structure indices must match the table.

or drop a file here

Calculation options

Choose the DFT preset, solvent, charge, and population temperatures (up to 5). Leave the charge blank to use each conformer's formal charge.