Explore services

Analyze CIF crystal structures with cifkit, generate shareable Ouro reports, extract Oliynyk elemental descriptors, and summarize ZIP archives of CIF files as datasets.

Density-functional theory (DFT) calculations with ABACUS for crystal structures. Predict electronic structure (band gap, bands, density of states, charge density) and magnetic properties (moments, anisotropy) from a CIF — useful for screening materials, comparing candidates, and understanding structure–property relationships.

Scrapes websites for emails, LinkedIn, Twitter, Instagram, and Pinterest links. Uses HTTP-only mode (no browser). Results cached for 6 h per domain.

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.

Generate novel crystal structures using GPSK-300, a multimodal DiT that operates on 3-channel 32³ reciprocal-space grids (Re(F(hkl)), Im(F(hkl)), 1/d²). Fully invertible representation: lattice parameters and atomic positions are encoded directly in the generated grid. Conditions on composition, crystal system, space group, band gap, formation energy, e-above-hull, and magnetic ordering.

Run any ALIGNN pretrained model via POST /alignn/predict with a parameter and CIF file input. Models span energetics, electronic structure, mechanical properties, thermoelectrics, superconductivity, magnetism, dielectrics, catalysis, MOFs, and molecular properties. Use GET /alignn/models to list options.

Predict ZT_max and thermoelectric properties for inorganic crystal structures using first-principles methods: phono3py BTE for lattice thermal conductivity, BoltzTraP2 for electronic transport from ABACUS DFT band structure, and ML ensemble scissor correction. Falls back to Slack + SPB models when the first-principles path is unavailable.

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