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',
'graph.003.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.
6.2.1. Relative model deviation
By default, the model deviation is output in absolute value. If the argument --relative is passed, then the relative model deviation of the force will be output, including values output by the argument --atomic. The relative model deviation of the force on atom \(i\) is defined by
where \(D_{f_i}\) is the absolute model deviation of the force on atom \(i\), \(f_i\) is the norm of the force and \(l\) is provided as the parameter of the keyword relative. If the argument --relative_v is set, then the relative model deviation of the virial will be output instead of the absolute value, with the same definition of that of the force: