Find viable OLED emitters without running DFT
Screening 400 emitter candidates used to mean 400 DFT jobs. Now provide SMILES and get emission wavelength, TADF suitability, and device role classification - in minutes. S1 accuracy within 0.05 eV of experiment. Identify top candidates for synthesis or device testing without running full quantum workflows.
“Find me a blue OLED emitter from this library of 400 candidates, ranked by singlet-triplet gap for TADF suitability.”
How it works
Provide SMILES
Geometry optimizes via ANI-2x or MACE in milliseconds. No conformer setup, no input file preparation.
Frontier orbitals and device classification
predict_frontier_orbitals returns HOMO, LUMO, gap, S1/T1 energies, oscillator strength, and device role - emitter, charge transport, host, or not emissive. 14 OLED-relevant functional-group motifs detected automatically (carbazole, triphenylamine, anthracene, pyrene, oxadiazole, triazine, Ir/Pt complexes).
Excited-state ladder for top candidates
run_excited_states returns the full singlet/triplet ladder via sTDA-xTB with oscillator strengths. Screen for TADF suitability (small singlet-triplet gap) or phosphorescent emitters.
Proof
Anthracene S1: 3.249 eV computed vs 3.3 eV experimental (0.05 eV error). T1: 1.805 eV vs 1.8 eV (0.005 eV error).
Carbazole: correctly classified as UV emission / charge transport. Ethanol: correctly returns not_emissive (no OLED motifs).
14 detected motifs: carbazole, triphenylamine, anthracene, pyrene, oxadiazole, triazine, Ir/Pt complexes, and others.
Tool chain: optimize_geometry_nnp → predict_frontier_orbitals → run_excited_states.
Use this when you need to
Screen emitter libraries for emission wavelength and TADF suitability
Rank candidates by singlet-triplet gap before expensive validation
Classify device roles (emitter, host, charge transport) automatically
Guide early-stage selection with accuracy sufficient to prioritize synthesis
Screen 400 candidates in minutes - not days
S1 within 0.05 eV. Accurate enough to guide selection before expensive validation.