Find and evaluate new materials in one workflow
Search 150K+ known inorganic materials and evaluate novel variants - without switching between Materials Project and a separate compute environment. Database search and simulation in one conversation. 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 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.
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 - instead of switching tools
Search known materials. Explore new ones. One workflow.
150K indexed. MACE for novel variants. Rank stability before synthesis.