How to extract descriptors?

[RA-zoL]

For a given molecule, is there any way to extract its concrete descriptors generated by a certain model?

[njzjz]

There is not an interface to do so. You need to modify some codes.
You can refer deepmd.infer.DeepEval._eval_inner and append self._get_tensor("o_descriptor:0") to t_out.

deepmd-kit/deepmd/infer/deep_pot.py

Lines 325 to 330 in 5a84796

	t_out = [self.t_energy,
	self.t_force,
	self.t_virial]
	if atomic :
	t_out += [self.t_ae,
	self.t_av]

[RA-zoL]

Thank you very much!