Predicting reaction barriers in solid-state systems under stress via second-order energy expansion
Why this work is in the frame
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Bibliographic record
Abstract
Solid-state transformations are important in many areas of science and technology. Herein, a model for predicting the relative energies of stationary points along the reaction pathways for stress-induced solid-state transformations is assessed and applied. The model is based on a second-order expansion of the energy of the system with respect to changes in the unit cell, and requires a small number of parameters that can be obtained through quantum chemical calculations. Comparison of the model with the results of quantum chemical calculations indicates that the model accurately reproduces changes in energy occurring during stress-induced transformations over a reasonable range of stresses. A procedure for applying the model to identify stress tensors that are most likely to promote a desired reaction is illustrated. The results also indicate that this procedure provides insight into the connection between the form of a stress tensor and the changes in energy occurring during a stress-induced solid-state transformation.
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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 | 0.001 | 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) | 0.001 | 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 it