Regarding the generation of training data.

[lokiasgard07]

Hi everyone,
I am new to DeepMD kit and using cp2k for the Ab-Initio training data. I have a doubt about whether we use RUN_TYPE MD to generate an AIMD trajectory and then use the energy/forces of this trajectory or do we run a classical trajectory and then use RUN_TYPE ENERGY_FORCES in cp2k to get single point energy/forces as our training data.

[njzjz]

Please read the "molecular dynamics" section in our software paper https://doi.org/10.1063/5.0155600.