Finding Crystal Orientations in Uniplanar Textures
Bibliographic record
Abstract
The crystallization of molecular materials on isotropic substrates typically results in a so-called fiber or uniplanar texture that comprises crystallites that share a common fiber axis perpendicular to the substrate surface, but that are azimuthally randomly oriented. The crystallographic characterization of such films is commonly performed by grazing-incidence X-ray diffraction. Thereby, two-dimensional reciprocal space maps are obtained that incorporate the in-plane component qxy and the out-of-plane component qz for each diffraction peak. The exact position of each diffraction peak depends on the crystallographic lattice and on the orientation of the unit cell relative to the substrate surface. The unit cell orientation can be characterized either by two rotation angles or by the Miller indices of the crystallographic plane (contact plane) parallel to the substrate surface. Equations are derived that allow the calculation of these orientation parameters and describe the relations between them. Depending on the crystallographic system of the underlying unit cell and its contact plane, manifold possible orientations may exist due to the multiplicity of planes contributing to the same reflections. Examples based on molecular crystals of pentacenequinone, diindenoperylene, and binaphthalene are discussed, which are illustrative examples comprising triclinic, monoclinic, and tetragonal unit cells having two, four, and sixteen possible crystal orientations, respectively.
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How this classification was reachedexpand
Full frame distilled prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.
Codex and Gemma teacher scores by category
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.004 | 0.000 |
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.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from itClassification
machine, unvalidatedMachine predicted; a candidate call from one teacher head, not a consensus.
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".