@mmoderwell

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.

Generate a synthesis analysis from a chemical composition (e.g. Fe2O3). 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.

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

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

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

Calculate Magnetic Anisotropy Energy (MAE) using DFT

API for first-principles calculations and properties

Interactive browser visualizations for materials science, by @janosh

Perform a full relaxation workflow: optimize the structure with a configurable ML interatomic potential, then automatically upload the relaxed CIF, ionic trajectory, and energy-vs-step curve as file assets and assemble them into an Ouro post. Ideal for documenting and sharing relaxation results.

Run a structure relaxation with a configurable ML interatomic potential and produce an MP4 animation showing the atomic trajectory from the initial to the relaxed geometry. Useful for visualizing how a structure evolves during optimization and for verifying convergence behavior.

Insert interstitial dopant atoms into a host crystal structure at a specified concentration. Provide a CIF file, a dopant element (e.g. C, B, N), and a target fraction, and receive a new CIF with the dopant atoms placed at interstitial sites. Useful for setting up defect or alloying calculations.

Generate a single candidate crystal structure for a target chemical system and return it directly as a CIF file instead of a ZIP archive. Useful for interactive workflows or chaining into downstream relaxation and screening routes. The response also includes symmetry metadata when it can be inferred from the generated structure.

Generate a batch of candidate inorganic crystal structures jointly conditioned on target magnetic density and HHI score. This route is useful for searching for magnetic materials while also steering toward chemistries associated with a chosen level of market concentration. Returns a ZIP archive of CIF files.

Compute the phonon band structure of a crystal using the finite-displacement method with configurable ML interatomic potential force constants. Upload a CIF file and receive a phonon dispersion plot (PNG) showing vibrational frequencies along high-symmetry paths in the Brillouin zone. Useful for assessing dynamical stability — imaginary frequencies indicate structural instability.