Energy and Force Prediction on acetylacetone (600 K)
16.13Energy RMSEICTPsym
Evaluation Results
| Method | Links | ||||
|---|---|---|---|---|---|
| ICTPsymN_train=502024.05 | 16.13 | — | — | 69.99 | |
| ICTPsym+ltN_train=502024.05 | 17.3 | — | — | 74.96 | |
| MACEN_train=502024.05 | 17.53 | — | — | 74.93 | |
| ICTPfullN_train=502024.05 | 17.61 | — | — | 75.09 | |
| BOTNetNumber of Parameters=2,756,4162022.06 | — | 6.2 | 29.8 | — | |
| MACENumber of Parameters=2,803,9842022.06 | — | 4.6 | 22.4 | — | |
| NequIPNumber of Parameters=3,190,4882022.06 | — | 6.04 | 27.8 | — |