Data files for developing and testing MB-PIPNet models on water trimer, methane-water cluster, and liquid water.

Datasets used to train MB-PIPNet models of water trimer and methane water cluster are included in "water_trimer" and "methane_water". Molpro input and output for water trimer geometry optimization and normal mode analysis, diffusion Monte Carlo simulation input and output for water trimer are included in "water_trimer". MD simulation input and output trajectory, source data of radial distribution functions, mean square displacements, vibrational density of states are included in "Liquid_water".