check_structures
Ask the Fittest swarm whether a machine-learned interatomic potential can be trusted on your molecular structures, or whether they need DFT. Three model agents (MACE-MPA-0, AIMNet2, Orb-v3) predict forces; their disagreement sigma_F and the Calibrator's DFT-label ledger give the verdict.
Input structures: XYZ text (single or multi-frame; bare 'El x y z' atoms on separate lines or separated by commas/semicolons also work) and/or a list of objects {"Z": [8,1,1] or "symbols": ["O","H","H"], "R": [[x,y,z], ...]} in Angstrom. Exact element symbols only. Limits: <= 20 structures per call, 2..100 atoms each, isolated molecules (no periodic cells). Elements the full committee supports: H B C N O F Si P S Cl As Se Br I.
Returns per structure: verdict (trust / send_to_dft) with verdict_reasons, trust_score (Beta posterior P(correct), never exactly 1) with its 90% interval and labels_behind_score, the recommended model or blend, served and reference energy (eV; compare reference_energy_eV across a batch), max/mean force (eV/A), sigma_F vs tau, per-model summary, domain_warning outside C/H/N/O or Transition1x sizes. A bad structure gets its own error entry; the rest are still scored. Rule: trust only if: every model agent supports all elements, the forces do not all vanish, sigma_F < tau, and trust_score >= 0.5. Otherwise send_to_dft, with verdict_reasons. tau is a fixed escalation threshold: the 70th percentile of sigma_F on the round-0 pool. The Calibrator's threshold rule never moved it during the run (see results/RESULTS.md).
Logging: every call to this server is logged (UTC time, tool name, an anonymous client id = salted hash of client name + IP), structure and atom counts, verdict counts, latency and ok/error category. Raw IPs are not stored by the app or written to the access log; since 2026-10-31 19:11 UTC Caddy's error/unmapped-host logs drop them too (before that, some Caddy error and bare-IP entries in the system journal contained client IPs, kept until journal rotation). Structures, coordinates, element lists and names are NOT stored. Aggregate counts are public at /stats.
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| structures | Yes | ||
| include_forces | No |