add orb support... tricky

README.md

@@ -36,6 +36,7 @@ Tools for machine learnt interatomic potentials
 - alignn = 2024.5.27 (optional)
 - nequip = 0.6.1 (optional)
 - deepmd-kit = dpa3-alpha (optional)
+- orb-models = 0.4.2 (optional)
 
 All required and optional dependencies can be found in [pyproject.toml](pyproject.toml).
 
@@ -96,6 +97,7 @@ Current and planned features include:
   - SevenNet (experimental)
   - NequIP (experimental)
   - DPA3 (experimental)
+  - Orb (experimental)
 - [x] Single point calculations
 - [x] Geometry optimisation
 - [x] Molecular Dynamics

docs/source/getting_started/getting_started.rst

@@ -16,6 +16,7 @@ Dependencies
 - alignn = 2024.5.27 (optional)
 - nequip = 0.6.1 (optional)
 - deepmd-kit = dpa3-alpha (optional)
+- orb-models = 0.4.2 (optional)
 
 All required and optional dependencies can be found in `pyproject.toml <https://github.com/stfc/janus-core/blob/main/pyproject.toml>`_.
 
@@ -60,5 +61,6 @@ Currently supported extras are:
 - ``sevenn``: `SevenNet <https://github.com/MDIL-SNU/SevenNet/>`_
 - ``nequip``: `NequIP <https://github.com/mir-group/nequip>`_
 - ``dpa3``: `DPA3 <https://github.com/deepmodeling/deepmd-kit/tree/dpa3-alpha>`_
+- ``orb``: `Orb <https://github.com/orbital-materials/orb-models>`_
 
 ``extras`` are also listed in `pyproject.toml <https://github.com/stfc/janus-core/blob/main/pyproject.toml>`_ under ``[project.optional-dependencies]``.

janus_core/helpers/janus_types.py

@@ -124,6 +124,7 @@ class CorrelationKwargs(TypedDict, total=True):
     "sevennet",
     "nequip",
     "dpa3",
+    "orb",
 ]
 Devices = Literal["cpu", "cuda", "mps", "xpu"]
 Ensembles = Literal["nph", "npt", "nve", "nvt", "nvt-nh", "nvt-csvr", "npt-mtk"]

janus_core/helpers/mlip_calculators.py

@@ -257,6 +257,29 @@ def choose_calculator(
 
         calculator = DP(model=model_path, **kwargs)
 
+    elif arch == "orb":
+        from orb_models import __version__
+        from orb_models.forcefield.calculator import ORBCalculator
+        from orb_models.forcefield.graph_regressor import GraphRegressor
+        import orb_models.forcefield.pretrained as orb_ff
+
+        # Default model
+        model_path = model_path if model_path else "orb_v2"
+
+        if isinstance(model_path, GraphRegressor):
+            model = model_path
+            model_path = "loaded_GraphRegressor"
+        else:
+            try:
+                model = getattr(orb_ff, model_path.replace("-", "_"))()
+            except AttributeError as e:
+                raise ValueError(
+                    "`model_path` must be a `GraphRegressor`, pre-trained model label "
+                    "(e.g. 'orb-v2'), or `None` (uses default, orb-v2)"
+                ) from e
+
+        calculator = ORBCalculator(model=model, device=device, **kwargs)
+
     else:
         raise ValueError(
             f"Unrecognized {arch=}. Suported architectures "

pyproject.toml

@@ -58,6 +58,10 @@ m3gnet = [
 nequip = [
     "nequip == 0.6.1",
 ]
+orb = [
+    "orb-models == 0.4.2",
+    "pynanoflann",
+]
 sevennet = [
     "sevenn == 0.10.3",
 ]
@@ -67,6 +71,7 @@ all = [
     "janus-core[dpa3]",
     "janus-core[m3gnet]",
     "janus-core[nequip]",
+    "janus-core[orb]",
     "janus-core[sevennet]",
 ]
 
@@ -186,3 +191,4 @@ default-groups = [
 
 [tool.uv.sources]
 deepmd-kit = { git = "https://github.com/deepmodeling/deepmd-kit.git", rev = "dpa3-alpha" }
+pynanoflann = { git = "https://github.com/dwastberg/pynanoflann", rev = "af434039ae14bedcbb838a7808924d6689274168" }

tests/test_mlip_calculators.py

@@ -7,6 +7,7 @@
 
 from chgnet.model.model import CHGNet
 from matgl import load_model
+from orb_models.forcefield.pretrained import orb_d3_xs_v2
 import pytest
 
 from janus_core.helpers.mlip_calculators import choose_calculator
@@ -32,6 +33,9 @@
 
 DPA3_PATH = MODEL_PATH / "2025-01-10-dpa3-mptrj.pth"
 
+ORB_WEIGHTS_PATH = MODEL_PATH / "orb-d3-xs-v2-20241011.ckpt"
+ORB_MODEL = orb_d3_xs_v2(weights_path=ORB_WEIGHTS_PATH)
+
 
 @pytest.mark.parametrize(
     "arch, device, kwargs",
@@ -83,6 +87,7 @@ def test_invalid_arch():
         ("chgnet", "/invalid/path"),
         ("nequip", "/invalid/path"),
         ("dpa3", "/invalid/path"),
+        ("orb", "/invalid/path"),
     ],
 )
 def test_invalid_model_path(arch, model_path):
@@ -131,6 +136,8 @@ def test_invalid_device(arch):
         ("nequip", "cpu", {"model": NEQUIP_PATH}),
         ("dpa3", "cpu", {"model_path": DPA3_PATH}),
         ("dpa3", "cpu", {"model": DPA3_PATH}),
+        ("orb", "cpu", {}),
+        ("orb", "cpu", {"model": ORB_MODEL}),
     ],
 )
 def test_extra_mlips(arch, device, kwargs):
@@ -191,6 +198,16 @@ def test_extra_mlips(arch, device, kwargs):
             "model_path": DPA3_PATH,
             "path": DPA3_PATH,
         },
+        {
+            "arch": "orb",
+            "model_path": ORB_MODEL,
+            "model": ORB_MODEL,
+        },
+        {
+            "arch": "orb",
+            "model_path": ORB_MODEL,
+            "path": ORB_MODEL,
+        },
     ],
 )
 def test_extra_mlips_invalid(kwargs):

tests/test_single_point.py

@@ -295,6 +295,8 @@ def test_mlips(arch, device, expected_energy):
     ),
     ("nequip", "cpu", -169815.1282456301, "toluene.xyz", {"model_path": NEQUIP_PATH}),
     ("dpa3", "cpu", -27.053507387638092, "NaCl.cif", {"model_path": DPA3_PATH}),
+    ("orb", "cpu", -27.088973999023438, "NaCl.cif", {}),
+    ("orb", "cpu", -27.088973999023438, "NaCl.cif", {"model_path": "orb-v2"}),
 ]