diff --git a/docs/source/user_guide/models.rst b/docs/source/user_guide/models.rst index 214b5df10..b21809619 100644 --- a/docs/source/user_guide/models.rst +++ b/docs/source/user_guide/models.rst @@ -211,6 +211,20 @@ orb-v3-consv-inf-omat kwargs: name: "orb_v3_conservative_inf_omat" +orb-v3-direct-inf-omat +---------------------- + +.. code-block:: yaml + + orb-v3-direct-inf-omat: + module: orb_models.inference.calculator + class_name: OrbCalc + device: "cpu" + trained_on_dispersion: false + level_of_theory: PBE + kwargs: + name: "orb_v3_direct_inf_omat" + orb-v3-consv-omol ----------------- diff --git a/ml_peg/models/models.yml b/ml_peg/models/models.yml index 4976e8a52..e0ccb2590 100644 --- a/ml_peg/models/models.yml +++ b/ml_peg/models/models.yml @@ -66,6 +66,15 @@ orb-v3-consv-inf-omat: kwargs: name: "orb_v3_conservative_inf_omat" +orb-v3-direct-inf-omat: + module: orb_models.inference.calculator + class_name: OrbCalc + device: "cpu" + trained_on_dispersion: false + level_of_theory: PBE + kwargs: + name: "orb_v3_direct_inf_omat" + orb-v3-consv-omol: module: orb_models.forcefield.inference.calculator class_name: OrbCalc