Data for "Tensorial properties via the neuroevolution potential framework: Fast simulation of infrared and Raman spectra"
https://doi.org/10.5281/zenodo.10257363
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.orgOpens in a new tab).
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Opens in a new tabhttps://doi.org/10.5281/zenodo.10257363
Citation and access
Citation and access
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Creator/Principal investigator(s):
- Rosander, Petter - Chalmers University of Technology
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Citation:
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Administrative information
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Topic and keywords
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