Energy and force prediction on 3BPA (Dihedral slices)
7.6Energy RMSETACE
Evaluation Results
| Method | Links | ||
|---|---|---|---|
| TACECorrelation order=2, Representation (sph/cart)=Cartesian, Domain (spa/spe)=frequency2025.09 | 7.6 | 18.9 | |
| MACECitation Context=[33]2024.05 | 7.8 | 16.5 | |
| MACE2025.09 | 7.8 | 16.5 | |
| MACEEvaluation Mode=re-run2024.05 | 8.56 | 17.69 | |
| ICTP full2024.05 | 9.82 | 17.52 | |
| ICTP sym2024.05 | 10.64 | 17.18 | |
| TACECorrelation order=3, Representation (sph/cart)=Cartesian, Domain (spa/spe)=frequency2025.09 | 11 | 16.45 | |
| TACECorrelation order=2, Representation (sph/cart)=Cartesian, Domain (spa/spe)=spatial2025.09 | 11.4 | 18.3 | |
| ICTP sym+lt2024.05 | 13.03 | 19.31 | |
| TACECorrelation order=2, Representation (sph/cart)=spherical, Domain (spa/spe)=spatial2025.09 | 14.4 | 18.8 | |
| NequIPInference Results Source=[33]2024.05 | 23.2 | 23.1 | |
| NequIP2025.09 | 23.2 | 23.1 | |
| MACENtrain=502024.05 | 27.79 | 48.91 | |
| ICTPsymNtrain=502024.05 | 31.06 | 47.68 | |
| ICTPsym+ltNtrain=502024.05 | 33.44 | 49.08 | |
| ICTPfullNtrain=502024.05 | 33.69 | 47.12 |