The periodic table, not just the organic corner.
Frontier orbitals, excited states, and TADF screening for OLED hosts and emitters — with known-material lookup against the Materials Project. Materials work is a toolkit, not a funnel: the same engine that powers a targeted deep dive also runs a high-throughput screen. Pick the workflow that fits the question.
What it looks like in practice.
The accuracy, stated plainly.
states
conformers
MACE / ANI-2x
lookup
Frontier orbitals and excited states
HOMO/LUMO, singlet–triplet gaps, and excited-state energies for emitter design. RDKit geometry feeds the excited-state model so aromatic bonds stay honest.
TADF screening
Screen candidate emitters for a small singlet–triplet gap and the photophysics that make thermally activated delayed fluorescence work.
Known-material lookup
Query the Materials Project for established hosts and inorganic materials, so a novel screen starts from what is already known rather than from zero.
A general quantum stack underneath
xTB, CREST, and neural-network potentials (AIMNet2, MACE, ANI-2x) for geometry, conformers, and energies — the same engine across every materials question.
Point the quantum stack at your materials problem.
NovoMCP is open to a small group of PIs, postdocs, and research engineers. Tell us what you are working on.