Atomic Displacement Parameters Prediction on CSD refcode: ETIDEQ
0.0021MAE (Ų)CartNet
Evaluation results
| Method | Links | |||
|---|---|---|---|---|
| CartNetTime (s)=~ 10^-22025.01 | 0.0021 | 0.0017 | 0.9231 | |
| DFT (Full Opt.)Configuration=Full optimization of the geometry, Time (s)=~ 2.88 * 10^62025.01 | 0.0033 | 0.0049 | 0.8627 | |
| DFT (Vinet)Configuration=Atomic relaxation with a fixed volume (Vinet equation), Time (s)=~ 2.88 * 10^62025.01 | 0.0132 | 0.0309 | 0.5733 | |
| DFT (Fix Latt.)Configuration=Atomic relaxation with a fixed lattice, Time (s)=~ 1.44 * 10^62025.01 | 0.0143 | 0.0412 | 0.7075 |