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Raw Data Files
The raw data resource includes the unprocessed outputs, including forces and energies, from DFT calculations using the SCAN functional with Quantum ESPRESSO on water confined within a TiO2 nanopore. These can be used as input to train Deep Potential models using the DeepMD-kit. This includes atomic configurations, energies, and forces necessary for training the models.
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Resource Metadata
| metadata modified | fa 1 any |
|---|---|
| mimetype | application/x-tar |
| size | 340,1 MiB |
| software | https://github.com/deepmodeling/deepmd-kit |
| Última actualització | 17 de maig de 2024 |
|---|---|
| Creat | 17 de maig de 2024 |
| Format | application/x-tar |
| Llicència | No s'ha indicat la llicència |