Data for "Tensorial properties via the neuroevolution potential framework: Fast simulation of infrared and Raman spectra"
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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/).
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Zenodo创建时间：
2023-12-10
