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Record W4214584195 · doi:10.1063/5.0079985

A local orientational order parameter for systems of interacting particles

2022· article· en· W4214584195 on OpenAlexaff
John Çamkıran, Fabian Parsch, G.D. Hibbard

Bibliographic record

VenueThe Journal of Chemical Physics · 2022
Typearticle
Languageen
FieldMaterials Science
TopicMaterial Dynamics and Properties
Canadian institutionsUniversity of Toronto
Fundersnot available
KeywordsMonotonic functionConjectureRobustness (evolution)Matching (statistics)Pairwise comparisonStatistical physicsRedundancy (engineering)Coordination numberIcosahedral symmetryRange (aeronautics)MathematicsComputer sciencePhysicsCombinatoricsGeometryMaterials scienceChemistryMathematical analysisArtificial intelligence

Abstract

fetched live from OpenAlex

Many physical systems are well modeled as collections of interacting particles. Nevertheless, a general approach to quantifying the absolute degree of order immediately surrounding a particle has yet to be described. Motivated thus, we introduce a quantity E that captures the amount of pairwise informational redundancy among the bonds formed by a particle. Particles with larger E have less diversity in bond angles and thus simpler neighborhoods. We show that E possesses a number of intuitive mathematical properties, such as increasing monotonicity in the coordination number of Platonic polyhedral geometries. We demonstrate analytically that E is, in principle, able to distinguish a wide range of structures and conjecture that it is maximized by the icosahedral geometry under the constraint of equal sphere packing. An algorithm for computing E is described and is applied to the structural characterization of crystals and glasses. The findings of this study are generally consistent with existing knowledge on the structure of such systems. We compare E to the Steinhardt order parameter Q6 and polyhedral template matching (PTM). We observe that E has resolution comparable to Q6 and robustness similar to PTM despite being much simpler than the former and far more informative than the latter.

Fetched live from OpenAlex and de-inverted. Abstracts are not stored in this database: the inverted indexes are 8.6 GB of the frame’s 9.3 GB of text, and the host has 13 GB free.

How this classification was reachedexpand

Full frame machine prediction

Teacher imitation

Not calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.

metaresearch head score (Codex)0.001
metaresearch head score (Gemma)0.004
Version: metacan-v3-hybrid-931329e0061cValidation status: machine_predicted_unvalidated
Candidate categoriesnone
Consensus categoriesnone
DomainCandidate signal: none · Consensus signal: none
Study designCandidate signal: Theoretical or conceptual · Consensus signal: none
GenreCandidate signal: Empirical · Consensus signal: Empirical
Teacher disagreement score0.002
Threshold uncertainty score0.008

Distilled classifier scores by category (both heads)

CategoryCodexGemma
Metaresearch0.0010.004
Meta-epidemiology (narrow)0.0000.000
Meta-epidemiology (broad)0.0010.000
Bibliometrics0.0010.001
Science and technology studies0.0010.002
Scholarly communication0.0010.001
Open science0.0010.001
Research integrity0.0010.001
Insufficient payload (model declined to judge)0.0020.000

Machine scores (provisional)

The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.

Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.

Opus teacher head0.026
GPT teacher head0.264
Teacher spread0.239 · how far apart the two teachers sit on this one work
Validation statusscore_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from it

Classification

machine, unvalidated

Machine predicted; a candidate call from one source (direct Gemma or distilled Codex), not a consensus.

The models applied no category: nothing in the taxonomy fit this work.
Study designTheoretical or conceptual
Domainnot available
GenreEmpirical

How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".

Quick stats

Citations5
Published2022
Admission routes1
Has abstractyes

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