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Comparison of ANI-2x inference (energy and forces) time (ms) using the original TorchANI and the TorchANI accelerated with NNPOps (TorchANI/NNPOps). The results were obtained with an NVIDIA RTX 4090 GPU.
| System | TorchANI | TorchANI/NNPOps | Speed-up |
|---|---|---|---|
| 1AJV | 11.5 | 2.17 | 5.3 |
| 1HPO | 11.3 | 1.91 | 5.9 |
| 2P95 | 13.0 | 1.54 | 8.4 |
| 3BE9 | 9.4 | 1.52 | 6.2 |
| Average | 6.5 |
