@mmoderwell

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.

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

Random bulk crystal generation with PyXtal and Orb v3