Fig. 1: Capturing chemical SRO in the crystal phase.
From: Capturing short-range order in high-entropy alloys with machine learning potentials
a Comparison of predicted WC parameters (Eq. (1)) against DFT Monte Carlo (literature values from refs. 12,42). The EAM potential is from ref. 6, while the training sets for potentials TS-0, TS-1, and TS-2 are summarized in Table 1. Error bars are the standard error of the mean from an ensemble of 20 independent potentials. b Illustration of the intermediary configurations extracted from DFT Monte Carlo to train TS-2. c Relative error with respect to DFT (Eq. (2)) as a function of the MLP model capacity. Error bars are the 95% confidence interval from an ensemble of 20 independent potentials.
