Energy barrier prediction on Acetylene hydrogenation on Pd(111) and PdAg surfaces 1.0 (test)
0.9Energy Barrier (eV)DFT
Evaluation results
| Method | Links | ||
|---|---|---|---|
| DFTSystem=1 ML-Pd(111)-C2H52025.09 | 0.9 | — | |
| DFTSystem=Pd(111)-C2H32025.09 | 0.87 | — | |
| TACE LESTraining Regime=from-scratch, System=Pd(111)-C2H5, Batch size=16, Epoch=2162025.09 | 0.85 | — | |
| DFTSystem=Pd(111)-C2H42025.09 | 0.79 | — | |
| DFTSystem=Pd(111)-C2H52025.09 | 0.79 | — | |
| DFTSystem=1 ML-PdAg(111)-C2H52025.09 | 0.79 | — | |
| TACE LESTraining Regime=from-scratch, System=Pd(111)-C2H3, Batch size=16, Epoch=2162025.09 | 0.79 | — | |
| TACE LESTraining Regime=from-scratch, System=1 ML-Pd(111)-C2H5, Batch size=16, Epoch=2162025.09 | 0.75 | — | |
| DFTSystem=Pd(111)-C2H62025.09 | 0.71 | — | |
| TACE LESTraining Regime=from-scratch, System=Pd(111)-C2H4, Batch size=16, Epoch=2162025.09 | 0.71 | — | |
| TACE LESTraining Regime=from-scratch, System=Pd(111)-C2H6, Batch size=16, Epoch=2162025.09 | 0.7 | — | |
| TACE LESTraining Regime=from-scratch, System=1 ML-PdAg(111)-C2H5, Batch size=16, Epoch=2162025.09 | 0.7 | — | |
| DFTSystem=1 ML-Pd(111)-C2H42025.09 | 0.69 | — | |
| DFTSystem=1 ML-Pd(111)-C2H32025.09 | 0.67 | — | |
| TACE LESTraining Regime=from-scratch, System=0.25 ML-PdAg3(111)-C2H3, Batch size=16, Epoch=2162025.09 | 0.63 | — | |
| TACE LESTraining Regime=from-scratch, System=0.25 ML-PdAg3(111)-C2H5, Batch size=16, Epoch=2162025.09 | 0.62 | — | |
| DFTSystem=0.25 ML-PdAg3(111)-C2H32025.09 | 0.58 | — | |
| DFTSystem=1 ML-PdAg(111)-C2H32025.09 | 0.58 | — | |
| TACE LESTraining Regime=from-scratch, System=1 ML-Pd(111)-C2H4, Batch size=16, Epoch=2162025.09 | 0.57 | — | |
| TACE LESTraining Regime=from-scratch, System=1 ML-PdAg(111)-C2H3, Batch size=16, Epoch=2162025.09 | 0.49 | — | |
| TACE LESTraining Regime=from-scratch, System=1 ML-Pd(111)-C2H6, Batch size=16, Epoch=2162025.09 | 0.48 | — | |
| DFTSystem=1 ML-Pd(111)-C2H62025.09 | 0.45 | — | |
| TACE LESTraining Regime=from-scratch, System=1 ML-PdAg(111)-C2H6, Batch size=16, Epoch=2162025.09 | 0.45 | — | |
| TACE LESTraining Regime=from-scratch, System=0.25 ML-PdAg3(111)-C2H4, Batch size=16, Epoch=2162025.09 | 0.43 | — | |
| DFTSystem=0.25 ML-PdAg3(111)-C2H52025.09 | 0.42 | — | |
| DFTSystem=0.25 ML-PdAg3(111)-C2H42025.09 | 0.37 | — | |
| DFTSystem=1 ML-PdAg(111)-C2H42025.09 | 0.36 | — | |
| DFTSystem=1 ML-PdAg(111)-C2H62025.09 | 0.36 | — | |
| TACE LESTraining Regime=from-scratch, System=1 ML-Pd(111)-C2H3, Batch size=16, Epoch=2162025.09 | 0.36 | — | |
| TACE LESTraining Regime=from-scratch, System=1 ML-PdAg(111)-C2H4, Batch size=16, Epoch=2162025.09 | 0.35 | — | |
| TACE LESTraining Regime=from-scratch, System=0.25 ML-PdAg3(111)-C2H6, Batch size=16, Epoch=2162025.09 | 0.32 | — | |
| DFTSystem=0.25 ML-PdAg3(111)-C2H62025.09 | 0.17 | — | |
| Allegro OAM-LTraining Regime=uMLIPs2025.09 | — | 0.17 | |
| MACE OMATTraining Regime=uMLIPs2025.09 | — | 0.13 | |
| MACE OMATTraining Regime=finetune2025.09 | — | 0.09 | |
| NequIP OAM-LTraining Regime=uMLIPs2025.09 | — | 0.13 | |
| NequIP RECIOTraining Regime=from-scratch2025.09 | — | 0.12 | |
| OrbV3 con-infTraining Regime=uMLIPs2025.09 | — | 0.11 | |
| TACE LESTraining Regime=from-scratch, Batch size=16, Epoch=2162025.09 | — | 0.1 |