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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 | 1 tahun yang lalu |
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mimetype | application/x-tar |
size | 340,1 MiB |
software | https://github.com/deepmodeling/deepmd-kit |
Terakhir diperbarui | 17 Mei 2024 |
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Dibuat | 17 Mei 2024 |
Format | application/x-tar |
Lisensi | No License Provided |