Skip to content

Add orb-v3-direct-inf-omat model #739

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Merged
ElliottKasoar merged 1 commit into from
Jul 24, 2026
+23 −0
Merged

Add orb-v3-direct-inf-omat model #739

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
1 commit
Select commit
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
14 changes: 14 additions & 0 deletions docs/source/user_guide/models.rst
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -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
-----------------

Expand Down
9 changes: 9 additions & 0 deletions ml_peg/models/models.yml
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -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
Expand Down
Loading