Evaluate a candidate crystal against competing thermodynamic phases

Why use this

1. A materials researcher assessing a candidate crystal needs to understand how its energy compares with relevant competing structures. An isolated result can look favorable while the comparison set or computational settings remain incomplete.

2. This job could prepare a consistent analysis plan and make competing-phase coverage explicit. Keeping unknown reference phases and convergence choices visible helps the expert judge whether a later stability estimate warrants interpretation or further investigation.

Why an agent / simpler alternative

Useful judgment

Reconcile structure identities and calculation settings, identify missing comparison evidence and organize expert-review questions.

Simpler alternative

Use an established materials-analysis workflow when the relevant phase set and calculation conventions are already verified.

Unsuitable when

The task would claim physical stability, synthesize conclusions from inconsistent inputs or run unapproved expensive computations.

Proposed inputs

1. Name

   Candidate/phase manifest

   Owner

   Authorized researcher

   Minimum scope

   Structure identifiers, compositions and permitted reference sources

   Quality check

   Check duplicates, provenance and unresolved competing phases

2. Name

   Calculation brief

   Owner

   Domain lead

   Minimum scope

   Approved relaxation conventions and analysis scope

   Quality check

   Specify consistency and convergence requirements; make optional analyses explicit

Access and setup — proposed or unknown

Proposed minimum

1. Use fictional structure manifests and a review plan; no database access, model execution, relaxation or hull construction.

Compatibility unknowns

1. Current database permissions, model coverage, phase completeness and runtime compatibility are unknown.

External actions requiring approval

1. Account access, data downloads, computational spending, output overwrites and publication requires explicit authorization.

Expected deliverable and review checks

Proposed artifact

Stability-analysis plan with phase inventory, consistency exceptions, expected artifacts and scientific-review checkpoints.

Critical checks

1. Require comparable calculation provenance; retain missing phases; distinguish computational estimate from measured stability; keep optional scope separate.

Missing output evidence

This overlay adds no new output inspection, execution or validation; consult the referenced canonical source outcome limits.

Failure signals and proposed responses

1. Signal

   Candidate and references use different settings

   Why it matters

   The comparison may not support interpretation

   Proposed response

   Reconcile conventions before analysis.

2. Signal

   A relevant competing structure is unavailable

   Why it matters

   The comparison set may be incomplete

   Proposed response

   Record the gap and avoid a definitive conclusion.

Effort and cost — unknown

Setup work

1. Define reference scope and consistent calculation criteria.

Ongoing review

1. Experts review phase coverage, convergence and later numerical results.

Unknowns

1. Reference completeness, model suitability, computational demand and data costs are unknown.

First check — proposed, unexecuted

Status

proposed_unexecuted

Synthetic fixture

Invent a candidate and three reference-phase records with one missing structure and inconsistent model versions; prepare a readiness review.

Acceptance checks

1. Flag coverage/settings gaps; construct no hull; infer no stability, decomposition or electrochemical result.

Stop conditions

1. Stop if consistent provenance, scientific criteria or resource authorization is missing.

Limits

1. A readiness review cannot establish thermodynamic stability, physical synthesizability or independently validated scientific conclusions.