The starting point for our NNP is that of Ref. , at the MP2 level. The reference data obtained at room temperature may be highly correlated, leading to incorrect dynamics at temperatures other than 300 K. The potential was retrained by generating a large set of configurations of 64 molecules at temperatures from 240 K to 350 K using replica exchange molecular dynamics in the NPT ensemble. 1000 additional structures were selected using CUR selection based on their atomic fingerprints and added to the training set. MP2 calculations with triple-zeta quality correlation-consistent basis sets were carried out using CP2K .NNP training was implemented in N2P2 .