Model parameters and training ACE and MACE models were trained with ACE.jl 82 wrapped by pyjulip and mace v0.3.4 using in-house mlp-train package. The model hyperparameters and parameters used for the active learning (AL) cycles are listed in SI §S1. The QM computations were performed in ORCA v5.0.4 104 wrapped with autodE. The reference energies and forces were computed at ωB97X-D3BJ/def2-TZVP and TPSS0-D3BJ/def2-TZVP All MD simulations were propagated with an integration time step of 0.5 fs. MD in the NVT ensemble was thermostatted at 300 K by a stochastic velocity rescaling thermostat with a coupling time constant of 100 fs. 110