run mattersim

examples/diatomics/README.md

@@ -1,4 +1,4 @@
 ```bash
-mlipx recipes homonuclear-diatomics  --models mace_mp,sevennet,orb_v2 --smiles="[Li+].[Cl-]" --repro
+mlipx recipes homonuclear-diatomics  --models mace_mp,sevennet,orb_v2,mattersim --smiles="[Li+].[Cl-]" --repro
 mlipx compare --glob "*HomonuclearDiatomics"
 ```

examples/diatomics/dvc.lock

@@ -236,3 +236,37 @@ stages:
       hash: md5
       md5: f05ba44025dbc070e740fedc0c6d2be2
       size: 64
+  mattersim_HomonuclearDiatomics:
+    cmd: zntrack run mlipx.nodes.diatomics.HomonuclearDiatomics --name mattersim_HomonuclearDiatomics
+    deps:
+    - path: nodes/initialize/Smiles2Conformers/frames.xyz
+      hash: md5
+      md5: e5492061936ed82d534cc2d7c62937ea
+      size: 153
+    params:
+      params.yaml:
+        mattersim_HomonuclearDiatomics:
+          elements: []
+          eq_distance: covalent-radiuis
+          max_distance: 2.0
+          min_distance: 0.5
+          model:
+            _cls: mlipx.nodes.generic_ase.GenericASECalculator
+            class_name: MatterSimCalculator
+            device: auto
+            kwargs:
+            module: mattersim.forcefield
+          n_points: 100
+    outs:
+    - path: nodes/mattersim/HomonuclearDiatomics/frames.json
+      hash: md5
+      md5: f27250c6ea623b2a9a38b92717cd97af
+      size: 421800
+    - path: nodes/mattersim/HomonuclearDiatomics/node-meta.json
+      hash: md5
+      md5: bc45e1ec53bd983d26b89c74fc127b40
+      size: 64
+    - path: nodes/mattersim/HomonuclearDiatomics/results.csv
+      hash: md5
+      md5: b70e500ccf4307772b390389fb6e5a1d
+      size: 5843

examples/diatomics/dvc.yaml

@@ -20,6 +20,18 @@ stages:
     - nodes/mace_mp/HomonuclearDiatomics/results.csv
     params:
     - mace_mp_HomonuclearDiatomics
+  mattersim_HomonuclearDiatomics:
+    cmd: zntrack run mlipx.nodes.diatomics.HomonuclearDiatomics --name mattersim_HomonuclearDiatomics
+    deps:
+    - nodes/initialize/Smiles2Conformers/frames.xyz
+    metrics:
+    - nodes/mattersim/HomonuclearDiatomics/node-meta.json:
+        cache: false
+    outs:
+    - nodes/mattersim/HomonuclearDiatomics/frames.json
+    - nodes/mattersim/HomonuclearDiatomics/results.csv
+    params:
+    - mattersim_HomonuclearDiatomics
   orb_v2_HomonuclearDiatomics:
     cmd: zntrack run mlipx.nodes.diatomics.HomonuclearDiatomics --name orb_v2_HomonuclearDiatomics
     deps:

examples/diatomics/main.py

@@ -16,7 +16,7 @@
     with project.group(model_name):
         neb = mlipx.HomonuclearDiatomics(
             elements=[],
-            data=sum(frames, []),
+            data=sum(frames, []),  # Use all elements from all frames
             model=model,
             n_points=100,
             min_distance=0.5,

examples/diatomics/models.py

@@ -50,6 +50,14 @@ def get_calculator(self, **kwargs):
 MODELS["orb_v2"] = OrbCalc(name="orb_v2", device="auto")
 
 
+# https://github.com/CederGroupHub/chgnet
+MODELS["mattersim"] = mlipx.GenericASECalculator(
+    module="mattersim.forcefield",
+    class_name="MatterSimCalculator",
+    device="auto",
+)
+
+
 # OPTIONAL
 # ========
 # If you have custom property names you can use the UpdatedFramesCalc

examples/diatomics/nodes/mattersim/HomonuclearDiatomics/.gitignore

@@ -0,0 +1,2 @@
+/frames.json
+/results.csv

examples/diatomics/nodes/mattersim/HomonuclearDiatomics/node-meta.json

@@ -0,0 +1 @@
+{"uuid": "c5addb02-3509-4d8c-a32a-b2908b12a680", "run_count": 1}

examples/diatomics/params.yaml

@@ -16,6 +16,18 @@ mace_mp_HomonuclearDiatomics:
       model: medium
     module: mace.calculators
   n_points: 100
+mattersim_HomonuclearDiatomics:
+  elements: []
+  eq_distance: covalent-radiuis
+  max_distance: 2.0
+  min_distance: 0.5
+  model:
+    _cls: mlipx.nodes.generic_ase.GenericASECalculator
+    class_name: MatterSimCalculator
+    device: auto
+    kwargs: null
+    module: mattersim.forcefield
+  n_points: 100
 orb_v2_HomonuclearDiatomics:
   elements: []
   eq_distance: covalent-radiuis

examples/diatomics/zntrack.json

@@ -98,5 +98,35 @@
                 "item": null
             }
         }
+    },
+    "mattersim_HomonuclearDiatomics": {
+        "nwd": {
+            "_type": "pathlib.Path",
+            "value": "nodes/mattersim/HomonuclearDiatomics"
+        },
+        "model": {
+            "_type": "@dataclasses.dataclass",
+            "value": {
+                "module": "mlipx.nodes.generic_ase",
+                "cls": "GenericASECalculator"
+            }
+        },
+        "data": {
+            "_type": "znflow.Connection",
+            "value": {
+                "instance": {
+                    "_type": "zntrack.Node",
+                    "value": {
+                        "module": "mlipx.nodes.smiles",
+                        "name": "initialize_Smiles2Conformers",
+                        "cls": "Smiles2Conformers",
+                        "remote": null,
+                        "rev": null
+                    }
+                },
+                "attribute": "frames",
+                "item": null
+            }
+        }
     }
 }

examples/energy-volume/README.md

@@ -1,4 +1,4 @@
 ```bash
-mlipx recipes ev --models mace_mp,sevennet,orb_v2,chgnet --material-ids=mp-1143 --repro
+mlipx recipes ev --models mace_mp,sevennet,orb_v2,chgnet,mattersim --material-ids=mp-1143 --repro
 mlipx compare --glob "*EnergyVolumeCurve"
 ```

examples/energy-volume/models.py

@@ -56,6 +56,7 @@ def get_calculator(self, **kwargs):
     class_name="CHGNetCalculator",
 )
 
+
 # https://github.com/CederGroupHub/chgnet
 MODELS["mattersim"] = mlipx.GenericASECalculator(
     module="mattersim.forcefield",

examples/invariances/README.md

@@ -1,5 +1,5 @@
 ```bash
-mlipx recipes invariances --models mace_mp,sevennet,orb_v2,chgnet --material-ids=mp-1143 --repro
+mlipx recipes invariances --models mace_mp,sevennet,orb_v2,chgnet,mattersim --material-ids=mp-1143 --repro
 mlipx compare --glob "*RotationalInvariance"
 mlipx compare --glob "*TranslationalInvariance"
 mlipx compare --glob "*PermutationInvariance"

examples/invariances/dvc.lock

@@ -437,3 +437,108 @@ stages:
       hash: md5
       md5: 9c6a8b5fe9083d3b630a1eeae994bb32
       size: 2174
+  mattersim_0_RotationalInvariance:
+    cmd: zntrack run mlipx.nodes.invariances.RotationalInvariance --name mattersim_0_RotationalInvariance
+    deps:
+    - path: nodes/initialize/MPRester/frames.xyz
+      hash: md5
+      md5: b2aa0fb43e0b26ef88bedc082a0a2325
+      size: 866
+    params:
+      params.yaml:
+        mattersim_0_RotationalInvariance:
+          data_id: -1
+          model:
+            _cls: mlipx.nodes.generic_ase.GenericASECalculator
+            class_name: MatterSimCalculator
+            device: auto
+            kwargs:
+            module: mattersim.forcefield
+          n_points: 100
+    outs:
+    - path: nodes/mattersim/0/RotationalInvariance/frames.xyz
+      hash: md5
+      md5: 707a6dc4eecc8a0a0b02fd95ca83e443
+      size: 174713
+    - path: nodes/mattersim/0/RotationalInvariance/metrics.json
+      hash: md5
+      md5: 77ccde3a333100eb4349487f89f5b6bb
+      size: 59
+    - path: nodes/mattersim/0/RotationalInvariance/node-meta.json
+      hash: md5
+      md5: a85268bf8a3ecc93b11a7147b83ae77d
+      size: 64
+    - path: nodes/mattersim/0/RotationalInvariance/plots.csv
+      hash: md5
+      md5: 2bde6d882f64043daf58e44cf084e23e
+      size: 1333
+  mattersim_0_PermutationInvariance:
+    cmd: zntrack run mlipx.nodes.invariances.PermutationInvariance --name mattersim_0_PermutationInvariance
+    deps:
+    - path: nodes/initialize/MPRester/frames.xyz
+      hash: md5
+      md5: b2aa0fb43e0b26ef88bedc082a0a2325
+      size: 866
+    params:
+      params.yaml:
+        mattersim_0_PermutationInvariance:
+          data_id: -1
+          model:
+            _cls: mlipx.nodes.generic_ase.GenericASECalculator
+            class_name: MatterSimCalculator
+            device: auto
+            kwargs:
+            module: mattersim.forcefield
+          n_points: 100
+    outs:
+    - path: nodes/mattersim/0/PermutationInvariance/frames.xyz
+      hash: md5
+      md5: 1b409395466af84044d0287f895045bf
+      size: 165300
+    - path: nodes/mattersim/0/PermutationInvariance/metrics.json
+      hash: md5
+      md5: 4e4427ee1edb555656e7147e83f02c3f
+      size: 40
+    - path: nodes/mattersim/0/PermutationInvariance/node-meta.json
+      hash: md5
+      md5: e781deaac25d66bceb3516f0d782411b
+      size: 64
+    - path: nodes/mattersim/0/PermutationInvariance/plots.csv
+      hash: md5
+      md5: 1c1c42ccb7cb6a2c7fa26e80401d4b2c
+      size: 1298
+  mattersim_0_TranslationalInvariance:
+    cmd: zntrack run mlipx.nodes.invariances.TranslationalInvariance --name mattersim_0_TranslationalInvariance
+    deps:
+    - path: nodes/initialize/MPRester/frames.xyz
+      hash: md5
+      md5: b2aa0fb43e0b26ef88bedc082a0a2325
+      size: 866
+    params:
+      params.yaml:
+        mattersim_0_TranslationalInvariance:
+          data_id: -1
+          model:
+            _cls: mlipx.nodes.generic_ase.GenericASECalculator
+            class_name: MatterSimCalculator
+            device: auto
+            kwargs:
+            module: mattersim.forcefield
+          n_points: 100
+    outs:
+    - path: nodes/mattersim/0/TranslationalInvariance/frames.xyz
+      hash: md5
+      md5: 46b9c42ac7326387e45bd50371a4fb84
+      size: 165318
+    - path: nodes/mattersim/0/TranslationalInvariance/metrics.json
+      hash: md5
+      md5: 7d4ad028825f3dc04b1f1dd31af3ad8a
+      size: 58
+    - path: nodes/mattersim/0/TranslationalInvariance/node-meta.json
+      hash: md5
+      md5: 5637f1d232f8039a0a364fd6daa150b4
+      size: 64
+    - path: nodes/mattersim/0/TranslationalInvariance/plots.csv
+      hash: md5
+      md5: f1d21493378826913984aa19aa0dc61b
+      size: 1316

examples/invariances/dvc.yaml

@@ -92,6 +92,48 @@ stages:
     - nodes/mace_mp/0/TranslationalInvariance/plots.csv
     params:
     - mace_mp_0_TranslationalInvariance
+  mattersim_0_PermutationInvariance:
+    cmd: zntrack run mlipx.nodes.invariances.PermutationInvariance --name mattersim_0_PermutationInvariance
+    deps:
+    - nodes/initialize/MPRester/frames.xyz
+    metrics:
+    - nodes/mattersim/0/PermutationInvariance/metrics.json:
+        cache: false
+    - nodes/mattersim/0/PermutationInvariance/node-meta.json:
+        cache: false
+    outs:
+    - nodes/mattersim/0/PermutationInvariance/frames.xyz
+    - nodes/mattersim/0/PermutationInvariance/plots.csv
+    params:
+    - mattersim_0_PermutationInvariance
+  mattersim_0_RotationalInvariance:
+    cmd: zntrack run mlipx.nodes.invariances.RotationalInvariance --name mattersim_0_RotationalInvariance
+    deps:
+    - nodes/initialize/MPRester/frames.xyz
+    metrics:
+    - nodes/mattersim/0/RotationalInvariance/metrics.json:
+        cache: false
+    - nodes/mattersim/0/RotationalInvariance/node-meta.json:
+        cache: false
+    outs:
+    - nodes/mattersim/0/RotationalInvariance/frames.xyz
+    - nodes/mattersim/0/RotationalInvariance/plots.csv
+    params:
+    - mattersim_0_RotationalInvariance
+  mattersim_0_TranslationalInvariance:
+    cmd: zntrack run mlipx.nodes.invariances.TranslationalInvariance --name mattersim_0_TranslationalInvariance
+    deps:
+    - nodes/initialize/MPRester/frames.xyz
+    metrics:
+    - nodes/mattersim/0/TranslationalInvariance/metrics.json:
+        cache: false
+    - nodes/mattersim/0/TranslationalInvariance/node-meta.json:
+        cache: false
+    outs:
+    - nodes/mattersim/0/TranslationalInvariance/frames.xyz
+    - nodes/mattersim/0/TranslationalInvariance/plots.csv
+    params:
+    - mattersim_0_TranslationalInvariance
   orb_v2_0_PermutationInvariance:
     cmd: zntrack run mlipx.nodes.invariances.PermutationInvariance --name orb_v2_0_PermutationInvariance
     deps:

examples/invariances/models.py

@@ -57,6 +57,14 @@ def get_calculator(self, **kwargs):
 )
 
 
+# https://github.com/CederGroupHub/chgnet
+MODELS["mattersim"] = mlipx.GenericASECalculator(
+    module="mattersim.forcefield",
+    class_name="MatterSimCalculator",
+    device="auto",
+)
+
+
 # OPTIONAL
 # ========
 # If you have custom property names you can use the UpdatedFramesCalc

examples/invariances/nodes/mattersim/0/PermutationInvariance/.gitignore

@@ -0,0 +1,2 @@
+/frames.xyz
+/plots.csv

examples/invariances/nodes/mattersim/0/PermutationInvariance/metrics.json

@@ -0,0 +1 @@
+{"mean": -74.80252075195312, "std": 0.0}

examples/invariances/nodes/mattersim/0/PermutationInvariance/node-meta.json

@@ -0,0 +1 @@
+{"uuid": "132511da-f3af-424e-b685-d340efe58b19", "run_count": 1}

examples/invariances/nodes/mattersim/0/RotationalInvariance/.gitignore

@@ -0,0 +1,2 @@
+/frames.xyz
+/plots.csv

examples/invariances/nodes/mattersim/0/RotationalInvariance/metrics.json

@@ -0,0 +1 @@
+{"mean": -74.80253601074219, "std": 1.0976787052641157e-05}

examples/invariances/nodes/mattersim/0/RotationalInvariance/node-meta.json

@@ -0,0 +1 @@
+{"uuid": "3a230a3a-6819-44ad-824f-4cf6be3b17be", "run_count": 1}

examples/invariances/nodes/mattersim/0/TranslationalInvariance/.gitignore

@@ -0,0 +1,2 @@
+/frames.xyz
+/plots.csv

examples/invariances/nodes/mattersim/0/TranslationalInvariance/metrics.json

@@ -0,0 +1 @@
+{"mean": -74.80253601074219, "std": 1.199053440359421e-05}

examples/invariances/nodes/mattersim/0/TranslationalInvariance/node-meta.json

@@ -0,0 +1 @@
+{"uuid": "62751729-608e-44d3-861a-75087b8b6053", "run_count": 1}