The periodic table was already in the engine
xTB and MACE have always covered every element. Drug discovery used the organic corner. Eight tools now open the rest — OLED emission, electrolyte stability, reaction feasibility, activation barriers. Same compute layer. Same MCP endpoint. Your AI reasons about batteries, displays, and catalysts without a new credential or a new dashboard.
Four workflows
Each self-contained. Each serving a different application domain.
OLED & Emitter Screening
Screening emitter candidates for blue emission and TADF suitability requires running sTDA calculations on each candidate — slow, expensive, disconnected.
"Find me a blue OLED emitter from this library, ranked by singlet-triplet gap."
Learn more →Electrolyte Stability
Whether a new electrolyte survives inside a Li-ion cell at a given voltage is a synthesis-cycle question. Testing it experimentally costs weeks.
"Is ethylene carbonate stable above 4.2 volts vs Li/Li⁺?"
Learn more →Reaction Feasibility
Thermodynamics and kinetics usually require two separate computational setups, two experts, and days of turnaround.
"Is this Diels-Alder feasible at 298 K, and what's the activation barrier?"
Learn more →Inorganic Discovery
Identifying known inorganic candidates requires searching Materials Project manually, then running separate calculations for novel variants — in different tools.
"Find stable Li-Fe-O candidates with a band gap below 2 eV."
Learn more →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.
Computing beyond the organic corner
Every element. Same endpoint. Sign up and run your first materials calculation.