6.2. Calculate Model Deviation

One can also use a subcommand to calculate the deviation of predicted forces or virials for a bunch of models in the following way:

dp model-devi -m graph.000.pb graph.001.pb graph.002.pb graph.003.pb -s ./data -o model_devi.out

where -m specifies graph files to be calculated, -s gives the data to be evaluated, -o the file to which model deviation results is dumped. Here is more information on this sub-command:

usage: dp model-devi [-h] [-v {DEBUG,3,INFO,2,WARNING,1,ERROR,0}]
                     [-l LOG_PATH] [-m MODELS [MODELS ...]] [-s SYSTEM]
                     [-S SET_PREFIX] [-o OUTPUT] [-f FREQUENCY] [-i ITEMS]

optional arguments:
  -h, --help            show this help message and exit
  -v {DEBUG,3,INFO,2,WARNING,1,ERROR,0}, --log-level {DEBUG,3,INFO,2,WARNING,1,ERROR,0}
                        set verbosity level by string or number, 0=ERROR,
                        1=WARNING, 2=INFO and 3=DEBUG (default: INFO)
  -l LOG_PATH, --log-path LOG_PATH
                        set log file to log messages to disk, if not
                        specified, the logs will only be output to console
                        (default: None)
  -m MODELS [MODELS ...], --models MODELS [MODELS ...]
                        Frozen models file to import (default:
                        ['graph.000.pb', 'graph.001.pb', 'graph.002.pb',
  -s SYSTEM, --system SYSTEM
                        The system directory, not support recursive detection.
                        (default: .)
  -S SET_PREFIX, --set-prefix SET_PREFIX
                        The set prefix (default: set)
  -o OUTPUT, --output OUTPUT
                        The output file for results of model deviation
                        (default: model_devi.out)
  -f FREQUENCY, --frequency FREQUENCY
                        The trajectory frequency of the system (default: 1)

For more details concerning the definition of model deviation and its application, please refer to Yuzhi Zhang, Haidi Wang, Weijie Chen, Jinzhe Zeng, Linfeng Zhang, Han Wang, and Weinan E, DP-GEN: A concurrent learning platform for the generation of reliable deep learning based potential energy models, Computer Physics Communications, 2020, 253, 107206.