Data for "Tensorial properties via the neuroevolution potential framework: Fast simulation of infrared and Raman spectra"
Description
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/).
Resources
| Name |
Format |
Description |
Link |
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0 |
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http://data.europa.eu/88u/dataset/https-doi-org-10-5281-zenodo-10257363 |
Tags
- chalmers-university-of-technology