zenodoopen
Data for "Tensorial properties via the neuroevolution potential framework: Fast simulation of infrared and Raman spectra"
<p>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<i> (*</i>.zip). The models were constructed using GPUMD 3.9 (https://gpumd.org/).</p>
ShareScore
36/100
Overall dataset sharing score
Score breakdown
These five areas show where the dataset supports — or may limit — practical reuse.
- Stewardship
- 4
- Harmonization
- 4
- Access
- 20
- Reuse readiness
- 8
- Engagement
- 0