Data for "Tensorial properties via the neuroevolution potential framework: Fast simulation of infrared and Raman spectra"
Nan Xu, Petter Rosander, Schäfer, Christian, Eric Lindgren, Nicklas Österbacka, Mandi Fang, Wei Chen, Yi He, Zheyong Fan, Paul Erhart · Zenodo (CERN European Organization for Nuclear Research) · 2023
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/).