Skip to main content
. Author manuscript; available in PMC: 2023 Oct 16.
Published in final edited form as: J Chem Inf Model. 2023 Sep 11;63(18):5701–5708. doi: 10.1021/acs.jcim.3c00773

Table 4:

Comparison of MD simulation speed of ANI-1x and TorchMD-NET and their accuracy in mean absolute error (MAE). The results were obtained with an NVIDIA RTX 4090 GPU.

System 3BE9 ANI-
1x* 		TorchMD-
NET*
speed (ns/day) 127 17.0
accuracy (eV) 0.057 0.010
*

2 fs time step