Towards accurate thermodynamics from random energy sampling
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Bibliographic record
Abstract
Special Quasi-random Structures (SQSs) are often used to model disordered alloys in small simulation cells. Yet, SQS-based sampling yields chemical potentials (and other thermodynamic properties) that do not match the equilibrium values at some finite temperature, which can for instance be measured in atomic Monte Carlo simulations. This is due to the lack of chemical short-range order in random samples. In this paper, we present a probabilistic analysis of chemical potential calculations based on the distribution of substitution energies and the Widom technique. Performing the analysis by sampling either equilibrium configurations or SQSs, we show that they both yield different results, but that it is possible to correct the results from the random sampling in order to get a result which is much closer to the equilibrium values. The correction is very simple to apply and does not require additional total energy calculations.
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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 | 0.002 | 0.001 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.012 | 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