- Email Maintainer
-
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.
There are no views created for this resource yet.
Resource Metadata
metadata modified | 6 months ago |
---|---|
mimetype | application/x-tar |
size | 340.1 MiB |
software | https://github.com/deepmodeling/deepmd-kit |
Last updated | May 17, 2024 |
---|---|
Created | May 17, 2024 |
Format | application/x-tar |
License | No License Provided |