deepmd.loss package

Submodules

deepmd.loss.ener module

class deepmd.loss.ener.EnerDipoleLoss(starter_learning_rate: float, start_pref_e: float = 0.1, limit_pref_e: float = 1.0, start_pref_ed: float = 1.0, limit_pref_ed: float = 1.0)[source]

Bases: object

Methods

build

eval

print_header

print_on_training

build(learning_rate, natoms, model_dict, label_dict, suffix)[source]
eval(sess, feed_dict, natoms)[source]
static print_header()[source]
print_on_training(tb_writer, cur_batch, sess, natoms, feed_dict_test, feed_dict_batch)[source]
class deepmd.loss.ener.EnerStdLoss(starter_learning_rate: float, start_pref_e: float = 0.02, limit_pref_e: float = 1.0, start_pref_f: float = 1000, limit_pref_f: float = 1.0, start_pref_v: float = 0.0, limit_pref_v: float = 0.0, start_pref_ae: float = 0.0, limit_pref_ae: float = 0.0, start_pref_pf: float = 0.0, limit_pref_pf: float = 0.0, relative_f: Optional[float] = None)[source]

Bases: object

Standard loss function for DP models

Methods

build

eval

print_header

print_on_training

build(learning_rate, natoms, model_dict, label_dict, suffix)[source]
eval(sess, feed_dict, natoms)[source]
print_header()[source]
print_on_training(tb_writer, cur_batch, sess, natoms, feed_dict_test, feed_dict_batch)[source]

deepmd.loss.tensor module

class deepmd.loss.tensor.TensorLoss(jdata, **kwarg)[source]

Bases: object

Loss function for tensorial properties.

Methods

build

eval

print_header

print_on_training

build(learning_rate, natoms, model_dict, label_dict, suffix)[source]
eval(sess, feed_dict, natoms)[source]
print_header()[source]
print_on_training(tb_writer, cur_batch, sess, natoms, feed_dict_test, feed_dict_batch)[source]