Supplementary materials for "General-purpose machine-learned interatomic potentials for 18 transition metal dichalcogenides: comprehensive investigations into mechanical responses, phase stability, and thermal properties"

This dataset provides the data used to train machine-learned potentials and to validate their properties in the manuscript "General-purpose machine-learned interatomic potentials for 18 transition metal dichalcogenides: comprehensive investigations into mechanical responses, phase stability, and thermal properties" (to be submitted). 1: The crystal structures of 18 TMDCs used in the DFT dataset cover the 1T, 2H, and 3R phases; 2: The training dataset in the extended XYZ format, along with the corresponding training input and output ffles for S-NEP and G-NEP; 3 Input and output ffles: phonon dispersion, elastic modulus, bulk modulus, exfoliation energy, HNEMD thermal conductivity, and phase diagram.