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Mean RMSD (and standard deviation) in Å of predicted metal-organic molecule structures, for different structure prediction algorithms (rows) and substructure libraries (columns).
| CSD | Free | OB | None | |
|---|---|---|---|---|
|
| ||||
| COSMOS | 1.25 (1.07) | 1.68 (1.09) | - | 1.97 (1.07) |
| Open Babel | 2.10 (1.18) | 2.11 (1.18) | 2.11 (1.17) | 2.28 (1.22) |
