Fast and Accurate Electrostatics in Metal Organic Frameworks with a Robust Charge Equilibration Parameterization for High-Throughput Virtual Screening of Gas Adsorption
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Bibliographic record
Abstract
The charge equilibration (QEq) method has been parametrized to reproduce the ab-initio-derived electrostatic potential in a large and diverse training set of 543 metal organic frameworks (MOFs) containing the most popular Zn, Cu, and V structural building units (SBUs), 52 different organic carboxylate- and nitrogen-capped SBUs, and the 17 functional groups. The MOF electrostatic-potential-optimized charge scheme, or MEPO-QEq, was validated by evaluating the CO 2 uptake and heats of adsorption in the 543 member training set and a nonoverlapping 693 member validation set. Compared with the results obtained from ab-initio-derived charges, the MEPO-QEq charges give Pearson (linear) and Spearman (rank-order) correlation coefficients of >0.97 for these two sets. MEPO-QEq enables near-ab-initio quality nonbonded electrostatic interactions to be evaluated using the fast QEq method for fast and accurate virtual high-throughput screening of gas-adsorption properties in MOFs.
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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 | 0.000 | 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 | 0.001 |
| Insufficient payload (model declined to judge) | 0.000 | 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