<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si78.svg" display="inline" id="d1e1366"> <mml:mi>J</mml:mi> </mml:math> couplings in the solid state from direct energy computations
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Bibliographic record
Abstract
A simple method for computing J couplings from first principles is proposed, implemented, and tested. In this approach the coupling, which is just the mixed second derivative of the energy with respect to two nuclear magnetic dipoles, is evaluated non-perturbatively by computing the total energy with different fixed dipoles of various orientations, combined in a finite difference scheme. The approach is equally applicable to molecules and solids. Details of the implementation are presented, and a variety of examples in molecules and solids are provided. • The J coupling tensor is determined directly from energy calculations. • The method is implemented in a code optimized for solids. • The method scales well with system size and can use a variety of functionals. • The results are validated against experimental results and other codes.
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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 | 0.001 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.000 |
| Open science | 0.001 | 0.001 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.000 | 0.001 |
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