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| property | number of parameters | learning approach |
|---|---|---|
| core charge (qcore) | 5 (1 per element) | average MBIS values over training set |
| valence width (s) | 445 (1 per basis atom) | sparse GPR to MBIS values |
| electronegativity (χ) | 445 (1 per basis atom) | least squares of predicted MBIS charges |
| width scaling factor (aQEq) | 1 | |
| polarizability/volume ratio (kZ) | 5 (1 per element) | least squares of predicted molecular dipolar polarizability components |
| Thole damping factor (aThole) | 1 |
