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

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

API for first-principles calculations and properties

Interactive browser visualizations for materials science, by @janosh

Random bulk crystal generation with PyXtal and Orb v3

API for molecular calculations using g-XTB

is a text-guided diffusion model for crystal structure generation. Generate structures from text descriptions, target compositions, or explore chemical systems.

API for relaxing crystal structures and calculating thermodynamic stability using machine learning interatomic potentials like Orb. All compute-intensive operations are processed asynchronously with results returned via webhooks.