Energy and Force Prediction on acetylacetone 300 K
4.22Energy RMSE (meV)MACE
Evaluation Results
| Method | Links | ||||
|---|---|---|---|---|---|
| MACEN_train=502024.05 | 4.22 | — | — | 28.38 | |
| ICTPsym+ltN_train=502024.05 | 4.38 | — | — | 29.17 | |
| ICTPfullN_train=502024.05 | 4.42 | — | — | 28.85 | |
| ICTPsymN_train=502024.05 | 4.45 | — | — | 28.28 | |
| BOTNetNumber of Parameters=2,756,4162022.06 | — | 0.89 | 6.3 | — | |
| MACENumber of Parameters=2,803,9842022.06 | — | 0.9 | 5.1 | — | |
| NequIPNumber of Parameters=3,190,4882022.06 | — | 0.81 | 5.9 | — |