@mmoderwell

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.

Relax a crystal structure and return the relaxed CIF.

Compute harmonic phonons (frequencies, DOS, band structure plot) using phonopy.

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

Predict p-type and n-type Seebeck coefficient (μV/K) and optical band gap (eV) using ALIGNN pretrained models.

Runs structure relaxation → phonon calculation → κ_min → Seebeck/band gap → ZT assembly. Returns all results as JSON.

Estimate ZT and the supporting thermoelectric properties for an inorganic crystal structure. The API can relax the structure, compute phonons and minimum thermal conductivity, predict Seebeck coefficients and band gap, and assemble a fast screening estimate using NequIP-OAM-XL, phonopy, WTE, and ALIGNN.

Accepts an .xy/.xye file and runs deCIFer to predict a CIF file.

Transformer-based model for crystal structure prediction, generating Crystallographic Information Files (CIFs) directly from powder X-ray diffraction (PXRD) data.

Generate a synthesis analysis from a chemical composition (e.g. Fe2O3). Returns markdown and an HTML report file for Ouro.

Generate a synthesis analysis from a CIF structure file. Send a file object with a URL to fetch. Returns markdown and an HTML report file for Ouro.

SKY is an LLM-powered synthesis exploration agent for inorganic materials. It performs composition- and structure-based similarity search on the Materials Project, retrieves neighbor synthesis recipes + metadata, and surfaces property/structure summaries. Ryan Nduma, Hyunsoo Park, Kinga Mastej - Imperial College London, Materials Design Group

Generate a single crystal structure for a given composition using OMatG.

Predict crystal structures for given chemical compositions using OMatG. The model generates lattice vectors and atomic positions while keeping species fixed.

Generate completely novel crystal structures using OMatG. The model samples atomic species, positions, and lattice vectors from scratch to create new materials.

OMatG is a generative model for crystal structure prediction (CSP) and de novo generation of inorganic materials.

Calculate Magnetic Anisotropy Energy (MAE) using DFT