@mmoderwell

Enumerate surface slabs from a bulk structure and return a zipped set of slab CIFs plus a manifest.

Summarize structures already stored in the GGen database for a chemical system. The report surfaces stability, hull distance, crystal-system or space-group filters, and optional stability breakdowns so previous discovery runs can be inspected without launching new generation jobs.

Generate a single candidate crystal structure for a requested formula. GGen chooses or validates a compatible space group, samples candidate structures, relaxes them with torch-sim and Orb v3, and returns the best result as a CIF file. Use this for quick structure proposals when you already know the target composition.

Explore a full chemical system by generating candidate crystal structures across stoichiometries, relaxing them with torch-sim and Orb v3, and ranking the results by thermodynamic stability. Use this when you want a broad discovery run for systems such as Li-Co-O or Fe-Mn-Si. The job runs asynchronously and returns an Ouro report with a summary, selected CIFs, and an optional phase diagram.

Screen candidate elements for a substitution template such as Fe-Bi-{X}. GGen runs shallow torch-sim and Orb v3 relaxations for each substituted chemical system, scores which elements produce near-hull or target-symmetry structures, and returns a JSON ranking. Use this for narrowing a large element search space before running deeper chemical-system exploration.

Export the most promising stored GGen candidates for a chemical system as CIF files. Results can be filtered by crystal system, energy above hull, and dynamical stability, making this route useful for handing selected structures to downstream simulation, review, or dataset-building workflows.

Create an interactive phase diagram from structures already generated for a chemical system. Use this to visualize hull position, compare stable and near-hull candidates, and share the current landscape of a GGen exploration as an HTML file.

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 a simulated powder XRD pattern and return an XY peak list with peak metadata.

Generate vacancy, substitutional, and interstitial defect candidates from a structure. Results are returned via webhook.

Predicts the electronic density of states at the Fermi level for superconductor analysis.

Predicts the Voigt-averaged shear modulus Gv.

Predicts the n-type Seebeck coefficient at 600 K from the JARVIS-DFT dataset.

Predicts the exfoliation energy, useful for identifying cleavable 2D materials.

Predicts the p-type Seebeck coefficient at 600 K from the JARVIS-DFT dataset.

Predicts the Debye temperature for superconductor analysis.

Predicts the optimal k-point length unit for DFT convergence studies.

Predicts the static dielectric function εx.

Predicts the maximum component of the dielectric tensor from DFPT calculations.

Predicts the maximum electric field gradient.