Mixed Type Format

Mixed Type Format#

The format deepmd/npy/mixed is the mixed type numpy format for DeePMD-kit, and can be loaded or dumped through class dpdata.MultiSystems.

Under this format, systems with the same number of atoms but different formula can be put together for a larger system, especially when the frame numbers in systems are sparse.

This also helps to mixture the type information together for model training with type embedding network.

Here are examples using deepmd/npy/mixed format:

  • Dump a MultiSystems into a mixed type numpy directory:

import dpdata

dpdata.MultiSystems(*systems).to_deepmd_npy_mixed("mixed_dir")

  • Load a mixed type data into a MultiSystems:

import dpdata

dpdata.MultiSystems().load_systems_from_file("mixed_dir", fmt="deepmd/npy/mixed")