150K inorganic materials indexed — novel variants evaluated by MACE
Without a Materials Project API setup, without a separate DFT calculation for novel variants, without switching between databases and simulation environments. Search known materials. Evaluate novel variants. Confirm stability. Three calls.
“Find stable Li-Fe-O candidates with a band gap below 2 eV and compare their formation energies.”
How it works
Search known materials
search_materials_project returns candidates by formula (LiFePO4), chemical system (Li-Fe-O), or material ID. Results include band gap, formation energy, energy above hull, crystal system, and space group.
Evaluate novel variants
For compounds not in the database, optimize_geometry_nnp with MACE-MP-0 evaluates geometry and energy. Universal element coverage — no organic-molecule assumption.
Confirm stability
compute_energy provides single-point energy for rapid ranking. run_qm_hessian confirms stability of top candidates — no imaginary frequencies means a true minimum.
Proof
150K+ inorganic materials indexed via Materials Project API. Search by formula, chemical system, or material ID.
MACE-MP-0 handles universal element coverage for novel variant evaluation. ASE BFGS optimizer for geometry relaxation (~10x faster than xTB).
Results include: band gap, formation energy, energy above hull, crystal system, space group, density, and volume.
Search, evaluate, confirm
150K materials indexed. MACE for novel variants. Sign up and discover your first candidate.