Supplementary Data: Structure-dependent thermal transport in two-dimensional PdTe$_2$

This folder contains all input and output files for training the PdTe₂-NEP potential function. The combined file of PdTe₂ monolayers in the p-PdTe₂ and h-PdTe₂ configurations contains 130 p-PdTe₂ monolayer structures and 130 h-PdTe₂ monolayer structures, totaling 260 structures. All 260 structures (15780 atoms) serve as the training set and are saved in the train.xyz file.The file nep.in contains hyperparameter settings related to NEP training. The file nep.txt is the potential function file output during the training process; additionally, we performed a total of 200,000 training steps, with a potential function file generated every 100,000 steps. Furthermore, the output files for energy, force, and virial of the training sets are energy_train.out, force_train.outand virial_train.out respectively. The file loss.out records the loss function values throughout the training.