is a lightweight EDM diffusion transformer for crystalline materials discovery. Generate novel crystals de novo (atom types + coordinates + lattice) or predict structures for fixed compositions (CSP). Trained on MP20; optional MPTS-52 CSP checkpoint for larger cells.

Zero-shot time-series forecasting with Google's TimesFM 3.0 foundation model. Give it a history, get a quantile forecast — no training, optional covariates. Weights are under the TimesFM Non-Commercial License v1.0.

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).

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, and MEGNet-HSE scissor correction when DFT is gapped without SOC. Falls back to Slack + SPB models when the first-principles path is unavailable.

is a dual-stream crystal graph convolutional neural network for magnetic property prediction. It augments the full crystal graph with a magnetic subgraph that encodes metal–ligand–metal exchange geometry (Goodenough–Kanamori–Anderson rules), then predicts the DFT total magnetic moment per unit cell in μB. Saturation magnetization (Ms / μ₀ Ms) is derived from that moment and the CIF cell volume. Best for ligand-bridged magnets (oxides, nitrides, and other M–X–M systems). Not recommended for elemental metals or alloys without bridging ligands — those are out of distribution for this checkpoint. Input structures must contain at least one magnetic site (transition metal, lanthanoid, or actinoid). Paper: https://arxiv.org/abs/2606.28458 Code: https://github.com/SouravMal/mCGCNN

Native agent-authored routes for hermes.

Live per-element supply-chain and hazard indices for magnet-candidate screening: HHI (Gaultois 2013 — the exact basis of hhiscore in magnetdatasetclean), cost (daily spot for exchange-traded metals via metals.dev + 2013 reference), toxicity (PubChem GHS classifications with a documented severity rubric), and cradle-to-gate environmental impact (Nuss & Eckelman 2014: GWP, cumulative energy demand). POST /score computes weight-fraction-weighted compound scores from a formula or CIF. Cost refreshes daily 06:00 UTC; toxicity monthly; every response carries asof + source provenance.

CPU-only SMACT 4.0.0 wrapper for enumerating charge-neutral, electronegativity-compatible candidate compositions. Rule-based plausibility screen; not a stability or structure predictor.