Both XTalNet tools return a job with status (submitted | running | completed | failed) and, on completion, CIF structures plus energy or stability data. These let you rank candidate crystal forms, compare polymorphs, and export structures to downstream tools like PyWPEM.

xtalnet_csp_predict outputs

structures_cif: CIF files with the predicted crystal structures
energy_landscape_json: JSON with {structures: [{energy_kcal, space_group, density, cell_parameters}]} for every candidate
summary_csv: CSV with [structure_id, energy, space_group, a, b, c, alpha, beta, gamma]
Result metrics: n_structures, n_unique, energy_range, top_space_groups, overall_confidence

xtalnet_polymorph_predict outputs

polymorphs_cif: CIF files for each distinct polymorph
stability_ranking_json: JSON with {forms: [{form_id, energy_kcal, stability_rank, is_metastable}], transition_risks: []}
pharmaceutical_properties_csv (when include_pharmaceutical_properties is enabled): CSV with [form_id, solubility, dissolution_rate, bioavailability_class]

Quick sanity checks

Confirm job.status === "completed" before reading artifacts — a failed job has no CIF output
Check overall_confidence (CSP) or stability_rank/is_metastable (polymorph) against your min_confidence_threshold before trusting a low-ranked candidate
For polymorph screening, cross-check n_unique/distinct forms against polymorph_similarity_threshold — a low threshold can split one real form into several near-duplicate entries

Export for downstream tools

Feed a predicted structures_cif/polymorphs_cif entry into PyWPEM's simulate_xrd to generate the diffraction pattern that structure would produce, or into OpXRD to search for a matching experimental pattern.
Keep the CIF file alongside its structure_id/form_id so downstream jobs can be traced back to the candidate that produced them.

Common issues

Job fails immediately: neither a SMILES string nor PXRD data (with a formula) was provided — see inputs & restraints.
Too few unique structures: raise num_candidates, or for polymorph screening, lower polymorph_similarity_threshold to separate near-duplicate forms.
Low-confidence results across the board: lower min_confidence_threshold to see more candidates, then triage manually rather than trusting the default cutoff.

Canvas Visualization

When an XtalNet job completes, a result card appears on the canvas.

Card size: 400x450px
Border color: Purple (#9C27B0)
Visualization: 3D crystal viewer with unit cell

Tier 2 Metrics

Confidence score (%)
Structures predicted count
Space group
Match score (%)
Polymorph count
Bioavailability prediction (%)
Solubility prediction

Outputs & Exports