Interatomic Potential Prediction on 3BPA 300 K
2.69Energy RMSE (meV)TACE
Evaluation Results
| Method | Links | ||
|---|---|---|---|
| TACECorrelation order=3, Representation (sph/cart)=Cartesian, Domain (spa/spe)=frequency2025.09 | 2.69 | 8.68 | |
| ICTP fullInference time (ms/structure)=6.45 ± 0.50, Memory consumption (GB/batch)=49.66 ± 0.00, Batch size=100, Training configurations=450, Number of runs=52024.05 | 2.7 | 9.45 | |
| ICTP symInference time (ms/structure)=5.31 ± 0.02, Memory consumption (GB/batch)=42.01 ± 0.11, Batch size=100, Training configurations=450, Number of runs=52024.05 | 2.7 | 9.39 | |
| MACEInference time (ms/structure)=4.66 ± 0.05, Memory consumption (GB/batch)=36.26 ± 0.00, Batch size=100, Training configurations=450, Number of runs=3, Evaluation Mode=re-run using ICTP training setup2024.05 | 2.81 | 9.47 | |
| MACE-Gaunt2026.07 | 2.9 | 9.2 | |
| SpinGTP2026.07 | 2.9 | 9 | |
| ICTP sym+ltInference time (ms/structure)=3.51 ± 0.22, Memory consumption (GB/batch)=39.08 ± 0.00, Batch size=100, Training configurations=450, Number of runs=52024.05 | 2.98 | 9.57 | |
| MACEBatch size=100, Training configurations=450, Inference time (ms/structure)=24.3, Citation Context=[33]2024.05 | 3 | 8.8 | |
| MACE2025.09 | 3 | 8.8 | |
| MACE2026.07 | 3 | 8.8 | |
| BOTNet2026.07 | 3.1 | 11 | |
| TACECorrelation order=2, Representation (sph/cart)=Cartesian, Domain (spa/spe)=spatial2025.09 | 3.2 | 10 | |
| NequIPBatch size=100, Training configurations=450, Number of runs=3, Citation Context=[34]2024.05 | 3.28 | 10.77 | |
| NequIP2025.09 | 3.3 | 10.8 | |
| NequIP2026.07 | 3.3 | 10.8 | |
| TACECorrelation order=2, Representation (sph/cart)=Cartesian, Domain (spa/spe)=frequency2025.09 | 3.5 | 10.2 | |
| Allegro2025.09 | 3.8 | 13 | |
| Allegro2026.07 | 3.84 | 12.98 | |
| TACECorrelation order=2, Representation (sph/cart)=spherical, Domain (spa/spe)=spatial2025.09 | 4 | 10.2 | |
| CACEBatch size=100, Training configurations=4502024.05 | 6.3 | 21.4 | |
| CACE2025.09 | 6.3 | 21.4 | |
| ACE2025.09 | 7.1 | 27.1 |