Left: Model forward pass speed (excluding featurization) compared to MACE on a single NVIDIA A100 GPU. At large system sizes, Orb is between 3 to 6 times faster than MACE. Right: End to end model inference speed for a 100 atom system on a single NVIDIA A100 when implemented as a Calculator object in the Atomic Simulation Environment Python library. The D3 dispersion correction adds a substantial cost which is amortized by Orb models, as the corrections are incorporated into training datasets. All measurements reported as the median of 50 runs.
The paper is somewhat basic (and probably still in preprint), but this contribution is nonetheless great!
