Rowan Benchmarks

NNP Arena

a leaderboard of NNP benchmarks, originally on ariwagen.com

Molecular Energy Accuracy

Name
MACE-ANI-CC9.280.320.233.19
B97-3c10.160.300.353.51
AIMNet2 (ωB97M-D3, new)14.660.540.395.07
GFN2-xTB18.650.720.736.52
MACE-MP-0b2(Large)-D3BJ26.760.811.129.30
SO3LR27.670.551.159.49
MACE-MP-0b2(Large)31.091.081.1510.81
Orb-d3-v231.930.941.4311.10
Orb-v233.581.171.1511.65
OMat24 eqV2-L224.751.181.4973.60
Overall scores are a weighted average of individual benchmark results.

Molecular Speed

Average speed of running energy and force calculations on molecular systems. Calculations run on Nvidia A10G GPUs through Modal. Click items in legend to show/hide.

Periodic Speed

Average speed of running energy and force calculations on periodic systems. Calculations run on Nvidia A10G GPUs through Modal. Click items in legend to show/hide.

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