Research-preview atomistic potentials from Kairos Materials. Prophet-OAME-MBD predicts energies, forces, and stresses. Prophet-Spin evaluates a magnetic configuration. The collinear screen ranks ferromagnetic, ferrimagnetic, and antiferromagnetic orderings and reports saturation magnetization.

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, and optionally DFT-relax ions + cell before property evaluation. Useful for screening materials, comparing candidates, and understanding structure–property relationships.

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 PBE±SOC bands under a constant relaxation time.

Ouro's shared crystal structure database: Materials Project, Alexandria and GNoME with PBE energies, structures generated on Ouro, and structures people submitted, with Orb v3 energies, MP2020-corrected. Check a CIF's energy above the hull, check whether it is already known, add it if it is new, or get a published material's CIF by id. GNoME and Materials Project's GNoME-derived records are CC BY-NC 4.0 (non-commercial use only), so only these free routes use them.

Solves crystal structures from nanocrystalline powder X-ray diffraction: pass a two-column pattern (.xy/.xye, Q or 2theta) and get ranked candidate CIFs with pattern-fit statistics. CDVAE-based graph diffusion (Guo et al. 2024).

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

is a materials discovery service for proposing, relaxing, and ranking crystal structures across chemical systems. It combines symmetry-aware crystal generation with geometry optimization to help researchers explore compositions, scout element substitutions, review phase stability, and export promising candidates for follow-up simulation or analysis.

Materials science toolkit powered by machine learning interatomic potentials (MLIPs). Relax crystal structures, compute phonon band structures, simulate XRD, generate surface slabs and doped or defective structures, and score permanent-magnet candidates. Energy above the hull and novelty checks are in the Crystal DB service. Accepts CIF files as input.

generates candidate inorganic crystal structures with diffusion-based property conditioning. Use it to sample materials within a target chemical system or steer generations toward target magnetic density and supply-concentration preferences (HHI score). Batch routes return ZIP archives of CIF files, while the single-structure route returns one CIF directly.

Generate crystal structures with the Matra-Genoa Wyckoff transformer and relax every candidate with ORB v3 via TorchSim: keep the most stable for a formula, or explore a chemical system against Ouro's shared structure database and get its phase diagram. Free (Matra-Genoa is licensed for non-commercial use). Cite: De Breuck et al., npj Comput. Mater. 12, 60 (2026).