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lines changed Original file line number Diff line number Diff line change @@ -35,6 +35,7 @@ Tools for machine learnt interatomic potentials
3535- sevenn = 0.10.3 (optional)
3636- alignn = 2024.5.27 (optional)
3737- nequip = 0.6.1 (optional)
38+ - orb-models = 0.4.1 (optional)
3839
3940All required and optional dependencies can be found in [ pyproject.toml] ( pyproject.toml ) .
4041
@@ -94,6 +95,7 @@ Current and planned features include:
9495 - ALIGNN (experimental)
9596 - SevenNet (experimental)
9697 - NequIP (experimental)
98+ - Orb (experimental)
9799- [x] Single point calculations
98100- [x] Geometry optimisation
99101- [x] Molecular Dynamics
Original file line number Diff line number Diff line change @@ -15,6 +15,7 @@ Dependencies
1515- sevenn = 0.10.3 (optional)
1616- alignn = 2024.5.27 (optional)
1717- nequip = 0.6.1 (optional)
18+ - orb-models = 0.4.1 (optional)
1819
1920All required and optional dependencies can be found in `pyproject.toml <https://github.com/stfc/janus-core/blob/main/pyproject.toml >`_.
2021
@@ -58,5 +59,6 @@ Currently supported extras are:
5859- ``m3gnet ``: `M3GNet <https://github.com/materialsvirtuallab/matgl/ >`_
5960- ``sevenn ``: `SevenNet <https://github.com/MDIL-SNU/SevenNet/ >`_
6061- ``nequip ``: `NequIP <https://github.com/mir-group/nequip >`_
62+ - ``orb ``: `Orb <https://github.com/orbital-materials/orb-models >`_
6163
6264``extras `` are also listed in `pyproject.toml <https://github.com/stfc/janus-core/blob/main/pyproject.toml >`_ under ``[project.optional-dependencies] ``.
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