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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 年前 |
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mimetype | application/x-tar |
size | 340.1 MiB |
software | https://github.com/deepmodeling/deepmd-kit |
最後更新 | 2024年5月17日 |
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建立 | 2024年5月17日 |
格式 | application/x-tar |
授權 | 沒有可使用的許可 |