Energy and force prediction on acetylacetone 300 K (test)
0.75Energy RMSE (meV)ICTP_full
Evaluation Results
| Method | Links | ||
|---|---|---|---|
| ICTP_fullNumber of parameters=27748002024.05 | 0.75 | 5.08 | |
| MACE (re-run)Number of parameters=2803984, training_setup=same as ICTP2024.05 | 0.75 | 5 | |
| ICTP_symNumber of parameters=27364002024.05 | 0.76 | 5.17 | |
| ICTP_sym+ltNumber of parameters=26480802024.05 | 0.77 | 5.18 | |
| NequIPNumber of parameters=31904882024.05 | 0.81 | 5.9 | |
| MACENumber of parameters=28039842024.05 | 0.9 | 5.1 |