Fig. 3: Inference time of several universal MLIPs evaluated over different bulk materials and system sizes.
From: PET-MAD as a lightweight universal interatomic potential for advanced materials modeling
For each MLIP, we use its LAMMPS65 interface if available, preferably choosing the Kokkos-enabled67 (kk) version, or its ASE68 interface otherwise. All timings were measured on a single NVIDIA H100 GPU. Missing points for MACE-MP-0 and SevenNet caused by out-of-memory errors are marked with red crosses. Color code of the lines is consistent with the one used in Fig. 2. The non-conservative (NC) versions of Orb-v2 and PET-MAD are shown in dashed orange and grey lines, respectively. These models benefit from a theoretical speedup, but can violate conservation of energy, often resulting in ill-behaved molecular dynamics32. The model versions used were MatterSim-v1.0.0-1M, MACE-MP-0 (M), Orb-v2, SevenNet-0 (11Jul2024).
