Explore services

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.

Diffusion transformer with periodic fractional coordinate representation and AdaLN composition conditioning. Operates on 128-cubed voxel density fields with learned lattice prediction.

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

API for first-principles calculations and properties

Interactive browser visualizations for materials science, by @janosh

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.

Materials science toolkit powered by machine learning interatomic potentials (MLIPs). Relax crystal structures, compute phonon band structures, assess thermodynamic stability via energy-above-hull analysis, and generate doped or defective structures for computational screening workflows. Accepts CIF files as input; heavy calculations run asynchronously.