train-se-e3.md

Descriptor "se_e3"

The notation of se_e3 is short for the Deep Potential Smooth Edition (DeepPot-SE) constructed from all information (both angular and radial) of atomic configurations. The embedding takes angles between two neighboring atoms as input (denoted by e3).

A complete training input script of this example can be found in the directory

$deepmd_source_dir/examples/water/se_e3/input.json

The training input script is very similar to that of se_e2_a. The only difference lies in the descriptor section

	"descriptor": {
	    "type":		"se_e3",
	    "sel":		[40, 80],
	    "rcut_smth":	0.50,
	    "rcut":		6.00,
	    "neuron":		[2, 4, 8],
	    "resnet_dt":	false,
	    "seed":		1,
	    "_comment":		" that's all"
	},

The type of the descriptor is set by the key "type".