Data for "Tensorial properties via the neuroevolution potential framework: Fast simulation of infrared and Raman spectra"
This record contains neuroevolution potential (NEP) and tensor neuroevolution potential (TNEP) models (nep*.txt) for molecular water species, liquid water as well as barium zirconate, along with training data (*.zip). The models were constructed using GPUMD 3.9 (https://gpumd.org/).
Neuroevolution potential
Machine-learned interatomic potential
Tensorial properties
Raman spectroscopy
Infrared spectroscopy
Landing page for the dataset
Landningssida för datasetet
Chalmers University of Technology
Chalmers tekniska högskola