Find and evaluate new materials in one workflow
Search 150K+ known inorganic materials and evaluate novel variants in one workflow. Materials Project and compute run in the same conversation. Database search and simulation together. Rank stability before synthesis.
“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 beyond the database, optimize_geometry_nnp with MACE-MP-0 evaluates geometry and energy. Universal element coverage across the periodic table.
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.
Use this when you need to
Identify candidate materials quickly from 150K+ indexed compounds
Explore compositional variations beyond known databases
Rank stability and formation energy before committing to synthesis
Combine database search and simulation in one workflow
Search known materials. Explore new ones. One workflow.
150K indexed. MACE for novel variants. Rank stability before synthesis.