model

This keyword selects the model used for training or prediction:

model <name>

The names match the model field in nep.txt. If no model-selection keyword is given, the default is nep.

Name

Model

Equivalent legacy selection

nep

Standard energy NEP

model_type 0 (or no selector)

nep_dipole

TNEP dipole

model_type 1

nep_polarizability

TNEP polarizability

model_type 2

nep_temperature

Temperature-dependent NEP

model_type 3

nep_spin

Spin-dependent energy NEP

spin_version 1

qnep1

qNEP mode 1

charge_mode 1

qnep2

qNEP mode 2

charge_mode 2

nep_vdw

NEP with learned long-range vdW

vdw 1

qnep3_vdw

qNEP with charge self-energy excluded and learned long-range vdW

charge_vdw 1

The new keyword selects the same implementations as the legacy inputs; in particular, the definitions of qnep1 and qnep2 are unchanged.

Specify model at most once. It cannot be combined with model_type, charge_mode, vdw, or charge_vdw, even if a legacy value is zero. This rule is independent of keyword order.

For model nep_spin, spin_version may still be specified and defaults to 1. It is an error to combine spin_version with any other explicit model.

Legacy model-selection keywords remain supported and print a deprecation warning with the equivalent model selection. Using spin_version without model also remains supported with a warning; spin_version itself remains the spin descriptor version setting.

To migrate charge_mode 2 1, use:

model qnep2
flip_charge 1

See flip_charge for the restart option.