train-energy.md

Fit energy

In this section, we will take $deepmd_source_dir/examples/water/se_e2_a/input.json as an example of the input file.

Fitting network

The construction of the fitting net is give by section fitting_net

	"fitting_net" : {
	    "neuron":		[240, 240, 240],
	    "resnet_dt":	true,
	    "seed":		1
	},

• neuron specifies the size of the fitting net. If two neighboring layers are of the same size, then a ResNet architecture is built between them.
• If the option resnet_dt is set true, then a timestep is used in the ResNet.
• seed gives the random seed that is used to generate random numbers when initializing the model parameters.

Loss

The loss function for training energy is given by

loss = pref_e * loss_e + pref_f * loss_f + pref_v * loss_v

where loss_e, loss_f and loss_v denote the loss in energy, force and virial, respectively. pref_e, pref_f and pref_v give the prefactors of the energy, force and virial losses. The prefectors may not be a constant, rather it changes linearly with the learning rate. Taking the force prefactor for example, at training step t, it is given by

$$pref_f(t) = start_pref_f * ( lr(t) / start_lr ) + limit_pref_f * ( 1 - lr(t) / start_lr )$$

where lr(t) denotes the learning rate at step t. start_pref_f and limit_pref_f specifies the pref_f at the start of the training and at the limit of t -> inf.

The loss section in the input.json is

    "loss" : {
	"start_pref_e":	0.02,
	"limit_pref_e":	1,
	"start_pref_f":	1000,
	"limit_pref_f":	1,
	"start_pref_v":	0,
	"limit_pref_v":	0
    }

The options start_pref_e, limit_pref_e, start_pref_f, limit_pref_f, start_pref_v and limit_pref_v determine the start and limit prefactors of energy, force and virial, respectively.

If one does not want to train with virial, then he/she may set the virial prefactors start_pref_v and limit_pref_v to 0.