sample

Important

Using dptools sample requires an ensemble (typically 4) of trained DP models! See how to train an ensemble and then how to set the ensemble.

General usage,

$ dptools sample [-h] [-m MODEL_ENSEMBLE [MODEL_ENSEMBLE ...]] [-n N] [--lo LO] [--hi HI] [-o OUTPUT] [-p] [--plot-steps] configurations [configurations ...]

positional arguments:
  configurations        Snapshots from MD simulation to select new training configuraitons from (.traj or similar)

optional arguments:
  -h, --help            show this help message and exit
  -m MODEL_ENSEMBLE [MODEL_ENSEMBLE ...], --model-ensemble MODEL_ENSEMBLE [MODEL_ENSEMBLE ...]
                        Paths to ensemble of models or label of set models (default: None)
  -n N                  Max number of new configurations to select (default: 300)
  --lo LO               Min value of eps_t (force dev) to select new configs from (default: 0.05)
  --hi HI               Max value of eps_t (force dev) to select new configs from (default: 0.35)
  -o OUTPUT, --output OUTPUT
                        File to write new configurations to (default: new_configs.traj)
  -p, --plot-dev        Plot histogram of max force deviation of model ensemble for each config (default: False)
  --plot-steps          Plot dev versus number of steps (default: False)

Quick reference examples

$ dptools sample -n 200 nvt-md.traj
$ dptools sample -n 100 --lo 0.05 --hi 0.25 nvt-md.traj
$ dptools sample -m water_ensemble -p npt-md.traj
$ dptools sample -o configs.traj nvt-md.traj

Basic usage