Density functional tight-binding derived data of gas capture in functionalized carbophenes
Bibliographic record
Abstract
The presented data relates to the investigation of the adsorption properties of carbon dioxide (CO2), methane (CH4), and dihydrogen (H2) within pristine and functionalized carbophene pores. The carbophenes were functionalized with one of the groups carboxyl (COOH), amine (NH2), nitro (NO2), hydroxyl (OH), or an amide (CONH2, NHCOOH, and N(COOH)2) groups. The systems were optimized using the density functional tight-binding theory code DFTB+ (pre-compiled Version 19.1) with the matsci Slater-Koster files on the Mana high performance computing cluster at the University of Hawaiʻi at Mānoa. The dataset consists of the molecular geometries, lattice vectors, and the total energies for each specific system. One possible use of the data is for training or validating force fields for running molecular dynamics simulations.
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot 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.
Distilled classifier scores by category (both heads)
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.001 |
| Meta-epidemiology (narrow) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.002 |
| Science and technology studies | 0.001 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.005 | 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 itClassification
machine, unvalidatedMachine predicted; a candidate call from one source (direct Gemma or distilled Codex), 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".