@mmoderwell

Run an ALIGNN pretrained model on a CIF structure. Set to a model key or slug from GET /alignn/models.

Enumerate surface slabs from a bulk structure and return a zipped set of slab CIFs plus a manifest.

Explore a full chemical system by generating candidate crystal structures across stoichiometries, relaxing them with torch-sim and Orb v3, and ranking the results by thermodynamic stability. Use this when you want a broad discovery run for systems such as Li-Co-O or Fe-Mn-Si. The job runs asynchronously and returns an Ouro report with a summary, selected CIFs, and an optional phase diagram.

Summarize structures already stored in the GGen database for a chemical system. The report surfaces stability, hull distance, crystal-system or space-group filters, and optional stability breakdowns so previous discovery runs can be inspected without launching new generation jobs.

Screen candidate elements for a substitution template such as Fe-Bi-{X}. GGen runs shallow torch-sim and Orb v3 relaxations for each substituted chemical system, scores which elements produce near-hull or target-symmetry structures, and returns a JSON ranking. Use this for narrowing a large element search space before running deeper chemical-system exploration.

Create an interactive phase diagram from structures already generated for a chemical system. Use this to visualize hull position, compare stable and near-hull candidates, and share the current landscape of a GGen exploration as an HTML file.

Generate a single candidate crystal structure for a requested formula. GGen chooses or validates a compatible space group, samples candidate structures, relaxes them with torch-sim and Orb v3, and returns the best result as a CIF file. Use this for quick structure proposals when you already know the target composition.

Export the most promising stored GGen candidates for a chemical system as CIF files. Results can be filtered by crystal system, energy above hull, and dynamical stability, making this route useful for handing selected structures to downstream simulation, review, or dataset-building workflows.

is a materials discovery service for proposing, relaxing, and ranking crystal structures across chemical systems. It combines symmetry-aware crystal generation with torch-sim powered Orb v3 geometry optimization to help researchers explore compositions, scout element substitutions, review phase stability, and export promising candidates for follow-up simulation or analysis.

Generate a simulated powder XRD pattern and return an XY peak list with peak metadata.

Generate vacancy, substitutional, and interstitial defect candidates from a structure. Results are returned via webhook.

Run any ALIGNN pretrained model via POST /alignn/predict with a parameter and CIF file input. Models span energetics, electronic structure, mechanical properties, thermoelectrics, superconductivity, magnetism, dielectrics, catalysis, MOFs, and molecular properties. Use GET /alignn/models to list options.

Search Materials Project summaries using structured filters for formula, chemistry, symmetry, and basic properties.

Resolve a user query such as an MP ID, formula, or chemical system into canonical Materials Project candidates.

Fetch a structure by Materials Project material ID and return a CIF file payload that Ouro can save as a file asset.

Search, resolve, and retrieve Materials Project materials for agentic workflows and interactive research, including summary discovery and Ouro-ready CIF export.

Compute phonons then derive minimum lattice thermal conductivity κ_min(T) using the Wigner Transport Equation formalism.

Run the full screening workflow on a crystal structure: relaxation, phonons, minimum thermal conductivity, Seebeck coefficients, band gap, and ZT(T). Returns a single JSON response for fast candidate triage.

Relax the input crystal structure with NequIP-OAM-XL and return a relaxed CIF for downstream phonon and thermoelectric property calculations.