(2) Exploration. Configurations were explored by DeePMD under isothermal-isobaric (NPT) ensemble. To decide whether a new configuration encountered during the exploration should be labeled, we use the "model deviation" between the four models as the metric. The model deviation is defined as the maximal standard deviation of forces predicted by the four models σf max . The configurations were categorized as "accurate", "candidate" and "fail" based on model deviations between the four models. Those configurations with σf low ≤σf max ≤σf high were classified as candidates.