Search model, data and workflow
Introduction
Zero-Shot Accuracy
Property Finetuning Accuracy
Downstream & Utility Tasks
- Weighted Results
- Catalysis
- Vandermause2022Active
- Zhang2019Bridging
- Villanueva2024Water
- Zhang2024Active
- Inorganic Materials
- Batzner2022equivariant
- Lopanitsyna2023Modeling_A
- Dai2024Deep
- Torres2019Analysis
- SubAlex_9k
- Sours2023Applications
- Lopanitsyna2023Modeling_B
- WBM_25k
- Reactions
- Gasteiger2020Fast
- Guan2022Benchmark
- Biomoleculars & Supramoleculars
- MD22
- AIMD-Chig
- Small Molecules
- Torsionnet500
- ANI-1x
Catalysis/Vandermause2022Active
Model | Energy RMSE (meV) | Energy MAE (meV) | Energy RMSE per Atom (meV/atom) | Energy MAE per Atom (meV/atom) | Force RMSE (meV/Å) | Force MAE (meV/Å) | Virial RMSE (meV) | Virial MAE (meV) | Virial RMSE per Atom (meV/atom) | Virial MAE per Atom (meV/atom) |
|---|---|---|---|---|---|---|---|---|---|---|
| DPA-2.4-7M | 1107.9 | 870.5 | 14.2 | 11.9 | 151.6 | 107.9 | 7595.4 | 4399.7 | 104.3 | 61.0 |
| DPA-3.0-7M | 524.2 | 298.5 | 6.2 | 4.1 | 103.6 | 76.0 | 7189.8 | 4316.3 | 97.4 | 59.6 |
| DPA-3.0-3M | 1142.6 | 668.7 | 14.6 | 9.3 | 135.1 | 101.0 | 5274.3 | 3243.7 | 72.9 | 45.3 |
| MACE-MP-0 | 905.0 | 652.8 | 11.9 | 8.9 | 316.3 | 216.8 | 3836.2 | 2442.4 | 55.8 | 34.7 |
| MACE-MPA-0 | 697.9 | 513.2 | 10.4 | 7.3 | 175.0 | 112.9 | 5109.5 | 3057.5 | 71.1 | 42.6 |
| ORB | 530.9 | 373.0 | 7.0 | 5.2 | 132.9 | 97.4 | 7734.5 | 5318.5 | 109.3 | 74.3 |
| SevenNet-0 | 1139.2 | 821.9 | 15.3 | 11.2 | 449.7 | 316.4 | 6315.0 | 3729.8 | 87.0 | 51.9 |
| SevenNet-l3i5 | 1379.0 | 1047.2 | 18.1 | 14.4 | 354.6 | 256.1 | 8251.2 | 4990.5 | 111.1 | 68.7 |
| SevenNet-MF-ompa | 955.8 | 521.5 | 12.7 | 7.3 | 100.8 | 73.6 | 2765.0 | 1806.8 | 39.1 | 25.5 |
| MatterSim-v1-5M | 1046.7 | 838.4 | 13.5 | 11.5 | 157.7 | 115.1 | 5475.6 | 3298.5 | 75.2 | 45.8 |
| GRACE-2L-OAM | 391.7 | 315.0 | 5.5 | 4.4 | 99.4 | 70.6 | 4364.1 | 2661.4 | 60.6 | 37.3 |
| PET-MAD | 1249.7 | 974.2 | 16.2 | 13.2 | 187.5 | 139.4 | 26567.6 | 15149.8 | 356.0 | 206.9 |
Energy, force, and virial prediction accuracy of the model on the test sets accross multiple domains.
A direct two-phase simulation of heterogeneous hydrogen turnover on the Pt(111) catalyst surface at chemical accuracy. Calculations were performed using VASP with PBE/PAW and an energy cutoff of 450 eV. [https://www.nature.com/articles/s41467-022-32294-0]