DeePMD¶

About¶

DeePMD-kit trains machine-learned interatomic potentials. Simmate's deepmd app currently provides DeepmdDataset, which converts structures with energies and forces from the Simmate database into DeePMD training inputs.

• GitHub Repository
• Official Documentation
• Research Paper

Installation¶

1. Add deepmd to the list of installed Simmate apps with:

   simmate config add deepmd
   

2. (optional) To train models on these inputs, install DeePMD-kit using their official documentation.