Table 5 The summary of the data utilized in the study. We utilized previously generated data (Ref Data) and newly generated data (Tens Data)

From: Neural network potentials with effective charge separation for non-equilibrium dynamics of ionic solids: a ZnO case study

 

MOMT Sampling

Tensile Loading (RS)

Order Parameter

SC-based

FCC-based

-

# atoms

64

64

64

Total #

20,000 (Buck + Coul)

20,000 (Buck + Coul)

20,000 (Buck + Coul)

Selected #

~ 2752

~570

~770

Relabeled #

2662

557

770

How to select

Initial 2000 + Data Distillation (High UQ of e)

From 2752 + Data Distillation (High UQ of e)

From 2752 + Data Distillation (High UQ of e)

  1. Data distillation process is applied to select the key data based on the high UQ of atomic energy from ensemble models. e: atomic energy.
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