| ANN | Artificial Neural Network |
| COF | Covalent Organic Framework |
| MC | Monte Carlo |
| MCM-41 pore | silica mesoporous molecular sieve |
| ML | Machine Learning |
| MOF | Metal-Organic Framework |
| PT-S | enhanced sampling simulations in the grand-canonical (VT) |
| ensemble using entropy (S) as reaction coordinate | |
| NPT-S | enhanced sampling simulations in the isothermal-isobaric (NPT) ensemble using |
| entropy (S) as reaction coordinate |
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