Using large language models to probe the limits of atom-centered structural descriptors

Michelangelo Domina, Michele Ceriotti

Domina and Ceriotti give noncongruent atom-centered environments with identical complete correlations through seven-neighbor order, including three-dimensional lifts. For every finite correlation order and angular cutoff, they also construct indistinguishable noncongruent environments.

Sources for this record

What was already known

Earlier work showed failures at lower two-, three- and four-neighbor orders, and some cyclic-deck patterns were already known in music theory.

AI involvement AI-centered

Claude and Codex agents found relevant cyclic-deck work and new families during guided searches. Domina and Ceriotti framed the question, steered the search and developed the mathematical explanation.

Agents supplied central new examples and the cross-field connection, while the human authors framed the question, guided the searches, and developed the exposition.

Importance Notable

Extends counterexamples to higher orders and every fixed finite order–cutoff pair.

Limitations

The result concerns universal completeness of fixed descriptors, not generic structures or observed model failures. The authors report manual and code-assisted confirmation of examples, but a completed check of every general construction is undocumented.

Technical verification Partial

The authors report manual and code-assisted confirmation of found examples and provide exact construction arguments, but the source does not state a completed end-to-end check of every arbitrary-order claim. Code use alone is not a machine proof certificate.

Independent checking

The authors report manual and code-assisted confirmation of found examples and provide exact construction arguments, but the source does not state a completed end-to-end check of every arbitrary-order claim. Code use alone is not a machine proof certificate.

Checker
Michelangelo Domina and Michele Ceriotti
Scope
Selected model-found descriptor-degenerate environments
Basis
Reported by the linked checker
Evidence source

Human understanding Full

The authors explain the common reflected-deck mechanism, the three-dimensional lifts, and the finite angular-cutoff selection rule for the assessed families.

Correction and publication history