Interatomic Potential Prediction on 3BPA 600 K
8.1Energy RMSE (meV)TACE
Evaluation Results
| Method | Links | ||
|---|---|---|---|
| TACECorrelation order=3, Representation (sph/cart)=Cartesian, Domain (spa/spe)=frequency2025.09 | 8.1 | 19.88 | |
| SpinGTP2026.07 | 9.6 | 21 | |
| MACECitation Context=[33]2024.05 | 9.7 | 21.8 | |
| MACE2025.09 | 9.7 | 21.8 | |
| MACE2026.07 | 9.7 | 21.8 | |
| ICTP sym+lt2024.05 | 10.29 | 23.03 | |
| ICTP sym2024.05 | 10.38 | 22.87 | |
| MACE-Gaunt2026.07 | 10.6 | 22.2 | |
| ICTP full2024.05 | 10.74 | 22.99 | |
| MACEEvaluation Mode=re-run2024.05 | 11.11 | 23.27 | |
| NequIPCitation Context=[34]2024.05 | 11.16 | 26.37 | |
| NequIP2025.09 | 11.2 | 26.4 | |
| NequIP2026.07 | 11.2 | 26.4 | |
| BOTNet2026.07 | 11.5 | 26.7 | |
| TACECorrelation order=2, Representation (sph/cart)=Cartesian, Domain (spa/spe)=frequency2025.09 | 11.6 | 23.4 | |
| TACECorrelation order=2, Representation (sph/cart)=spherical, Domain (spa/spe)=spatial2025.09 | 11.7 | 24.1 | |
| Allegro2026.07 | 12.07 | 29.17 | |
| Allegro2025.09 | 12.1 | 29.2 | |
| TACECorrelation order=2, Representation (sph/cart)=Cartesian, Domain (spa/spe)=spatial2025.09 | 12.9 | 23.8 | |
| CACE2024.05 | 18 | 45.2 | |
| CACE2025.09 | 18 | 45.2 | |
| ACE2025.09 | 24 | 64.3 |