fit

class Fit(object)

Note

See https://jzhang-github.github.io/AGAT/Tutorial/Train_AGAT_model.html to know how to train an AGAT model.

The first value of gat_node_dim_list is the depth of atomic representation, which will be modified if you specify a wrong value.

The first value of energy_readout_node_list, force_readout_node_list, stress_readout_node_list is the input dimension and equals to last value of gat_node_list * num_heads. The correct values will also be assigned.

The last values of energy_readout_node_list, force_readout_node_list, stress_readout_node_list are 1, 3, and 6, respectively. The correct values will also be assigned.

Example:

from agat.model import Fit
f = Fit()
f.fit()

__init__(self, **train_config)

Initialize parameters and model.

Parameters:

train_config (dict) – Configuration file for building database. See https://jzhang-github.github.io/AGAT/Default%20parameters.html#default-train-configfor more details.

fit(self, **train_config)

Fit the PotentialModel. You can modify some settings here by input keyword arguements or dictionary.

Note

Some settings are already used in the Fit.__init__() method, so input arguements here will not change them.