2. Prepare data with dpdata

One can use the a convenient tool dpdata to convert data directly from the output of first principle packages to the DeePMD-kit format.

To install one can execute

pip install dpdata

An example of converting data VASP data in OUTCAR format to DeePMD-kit data can be found at


Switch to that directory, then one can convert data by using the following python script

import dpdata
dsys = dpdata.LabeledSystem('OUTCAR')
dsys.to('deepmd/npy', 'deepmd_data', set_size = dsys.get_nframes())

get_nframes() method gets the number of frames in the OUTCAR, and the argument set_size enforces that the set size is equal to the number of frames in the system, viz. only one set is created in the system.

The data in DeePMD-kit format is stored in the folder deepmd_data.

A list of all supported data format and more nice features of dpdata can be found at the official website.