The same computational engine. The periodic table, not just the organic corner.
OLED emission screening, electrolyte stability, reaction feasibility, activation barriers, inorganic material search. Eight tools covering every element. If you already run drug discovery on NovoMCP, materials science runs on the same engine — no new setup.
A toolkit, not a funnel
Materials questions don't collapse into one pipeline, so we don't force one. Four self-contained workflows, each serving a different domain — and the same engine powers a targeted deep dive or a high-throughput screen across a library. Pick the workflow that fits the question.
OLED & Emitter Screening
Find viable emitters without running DFT pipelines
Screen emitter candidates for blue emission and TADF suitability - in minutes, not days of DFT queue time.
"Find me a blue OLED emitter from this library, ranked by singlet-triplet gap."
Learn more →Electrolyte Stability
Know if a molecule survives before synthesis
Predict whether a new electrolyte is stable at your target voltage - before committing weeks to synthesis and cell testing.
"Is ethylene carbonate stable above 4.2 volts vs Li/Li⁺?"
Learn more →Reaction Feasibility
Check thermodynamics and kinetics in one step
Avoid spending days on reactions that are thermodynamically or kinetically infeasible. ΔG, K_eq, and activation barriers in one conversation.
"Is this Diels-Alder feasible at 298 K, and what's the activation barrier?"
Learn more →Inorganic Discovery
Search known materials and explore new ones instantly
Combine database search and simulation in one workflow - without switching between Materials Project and a separate compute environment.
"Find stable Li-Fe-O candidates with a band gap below 2 eV."
Learn more →Or start from your field
The workflows above are organized by task. If you'd rather start from your domain, the industry pages frame the same engine around the problems you already know.
Tool inventory
8 tools across 5 domains. All available on Novo Compute.
OLED & Emitters
predict_frontier_orbitalsHOMO, LUMO, gap, S1/T1 energies, oscillator strength, device role classification. 14 OLED-relevant motifs detected automatically.
run_excited_statesFull singlet/triplet ladder via sTDA-xTB. Oscillator strengths for singlet-triplet gap screening.
Electrolyte Stability
predict_redox_potentialOxidation and reduction potentials via xTB thermodynamic cycle. Per-class calibration. Five reference electrodes. Four voltage windows.
Reaction Feasibility
predict_reaction_thermodynamicsΔG, ΔH, TΔS, K_eq per species. Confidence tiering for organic, mixed, and metal-containing systems.
find_transition_stateCI-NEB activation barrier and minimum energy path. Forward and reverse barriers. TS geometry.
run_qm_hessianVibrational frequencies, ZPE, Gibbs corrections. Confirms transition states (one imaginary frequency) or true minima (none).
Inorganic Discovery
search_materials_projectSearch 150K+ inorganic materials by formula, chemical system, or material ID. Band gaps, formation energies, stability.
Shared Compute
optimize_geometry_nnpFast geometry optimization via ANI-2x (organic) or MACE-MP-0 (universal). ~10x faster than xTB.
Same engine. New domain. No new setup.
Every element in the periodic table. Same AI workflow. Sign up and run your first materials calculation.