add mattersim

basf · Dec 4, 2024 · c55abed · c55abed
1 parent d7f972d
commit c55abed
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Showing 7 changed files with 111 additions and 0 deletions.
diff --git a/examples/phase_diagram/dvc.lock b/examples/phase_diagram/dvc.lock
@@ -469,3 +469,40 @@ stages:
       hash: md5
       md5: f2bd94bb6158efc7a4f22533448c4ca7
       size: 86
+  mattersim_0_PhaseDiagram:
+    cmd: zntrack run mlipx.nodes.phase_diagram.PhaseDiagram --name mattersim_0_PhaseDiagram
+    deps:
+    - path: nodes/initialize/MPRester/frames.xyz
+      hash: md5
+      md5: ba61141c54087769ba8a69da4ea4b82a
+      size: 1156
+    params:
+      params.yaml:
+        mattersim_0_PhaseDiagram:
+          chemsys:
+          data_ids:
+          fmax: 0.05
+          geo_opt: false
+          model:
+            _cls: mlipx.nodes.generic_ase.GenericASECalculator
+            class_name: MatterSimCalculator
+            device: auto
+            kwargs:
+            module: mattersim.forcefield
+    outs:
+    - path: nodes/mattersim/0/PhaseDiagram/frames.xyz
+      hash: md5
+      md5: 679ee7c8b95cdc70abd991c32f09246e
+      size: 2144
+    - path: nodes/mattersim/0/PhaseDiagram/node-meta.json
+      hash: md5
+      md5: 739155364456752974f4e9d9a4308fe6
+      size: 64
+    - path: nodes/mattersim/0/PhaseDiagram/phase_diagram.json
+      hash: md5
+      md5: 6b839d23cadb7cc88959f1b0584ddc80
+      size: 2640583
+    - path: nodes/mattersim/0/PhaseDiagram/results.csv
+      hash: md5
+      md5: 50deb51c59a72deac8c32ec19cd7b66d
+      size: 76
diff --git a/examples/phase_diagram/dvc.yaml b/examples/phase_diagram/dvc.yaml
@@ -19,6 +19,11 @@ plots:
       nodes/chgnet/0/PhaseDiagram/results.csv: data_id
     y:
       nodes/chgnet/0/PhaseDiagram/results.csv: formation_energy
+- mattersim_0_PhaseDiagram_results:
+    x:
+      nodes/mattersim/0/PhaseDiagram/results.csv: data_id
+    y:
+      nodes/mattersim/0/PhaseDiagram/results.csv: formation_energy
 stages:
   chgnet_0_PhaseDiagram:
     cmd: zntrack run mlipx.nodes.phase_diagram.PhaseDiagram --name chgnet_0_PhaseDiagram
@@ -55,6 +60,19 @@ stages:
     - nodes/mace_mp/0/PhaseDiagram/results.csv
     params:
     - mace_mp_0_PhaseDiagram
+  mattersim_0_PhaseDiagram:
+    cmd: zntrack run mlipx.nodes.phase_diagram.PhaseDiagram --name mattersim_0_PhaseDiagram
+    deps:
+    - nodes/initialize/MPRester/frames.xyz
+    metrics:
+    - nodes/mattersim/0/PhaseDiagram/node-meta.json:
+        cache: false
+    outs:
+    - nodes/mattersim/0/PhaseDiagram/frames.xyz
+    - nodes/mattersim/0/PhaseDiagram/phase_diagram.json
+    - nodes/mattersim/0/PhaseDiagram/results.csv
+    params:
+    - mattersim_0_PhaseDiagram
   orb_v2_0_PhaseDiagram:
     cmd: zntrack run mlipx.nodes.phase_diagram.PhaseDiagram --name orb_v2_0_PhaseDiagram
     deps:

diff --git a/examples/phase_diagram/models.py b/examples/phase_diagram/models.py
@@ -56,6 +56,13 @@ def get_calculator(self, **kwargs):
     class_name="CHGNetCalculator",
 )
 
+# https://github.com/CederGroupHub/chgnet
+MODELS["mattersim"] = mlipx.GenericASECalculator(
+    module="mattersim.forcefield",
+    class_name="MatterSimCalculator",
+    device="auto",
+)
+
 
 # OPTIONAL
 # ========

diff --git a/examples/phase_diagram/nodes/mattersim/0/PhaseDiagram/.gitignore b/examples/phase_diagram/nodes/mattersim/0/PhaseDiagram/.gitignore
@@ -0,0 +1,3 @@
+/frames.xyz
+/phase_diagram.json
+/results.csv
diff --git a/examples/phase_diagram/nodes/mattersim/0/PhaseDiagram/node-meta.json b/examples/phase_diagram/nodes/mattersim/0/PhaseDiagram/node-meta.json
@@ -0,0 +1 @@
+{"uuid": "88d4903a-1385-48fa-aa3e-774fe37a9916", "run_count": 1}
diff --git a/examples/phase_diagram/params.yaml b/examples/phase_diagram/params.yaml
@@ -25,6 +25,17 @@ mace_mp_0_PhaseDiagram:
     kwargs:
       model: medium
     module: mace.calculators
+mattersim_0_PhaseDiagram:
+  chemsys: null
+  data_ids: null
+  fmax: 0.05
+  geo_opt: false
+  model:
+    _cls: mlipx.nodes.generic_ase.GenericASECalculator
+    class_name: MatterSimCalculator
+    device: auto
+    kwargs: null
+    module: mattersim.forcefield
 orb_v2_0_PhaseDiagram:
   chemsys: null
   data_ids: null

diff --git a/examples/phase_diagram/zntrack.json b/examples/phase_diagram/zntrack.json
@@ -144,5 +144,39 @@
             "_type": "pathlib.Path",
             "value": "$nwd$/frames.xyz"
         }
+    },
+    "mattersim_0_PhaseDiagram": {
+        "nwd": {
+            "_type": "pathlib.Path",
+            "value": "nodes/mattersim/0/PhaseDiagram"
+        },
+        "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.mp_api",
+                        "name": "initialize_MPRester",
+                        "cls": "MPRester",
+                        "remote": null,
+                        "rev": null
+                    }
+                },
+                "attribute": "frames",
+                "item": null
+            }
+        },
+        "frames_path": {
+            "_type": "pathlib.Path",
+            "value": "$nwd$/frames.xyz"
+        }
     }
 }
Original file line number	Diff line number	Diff line change
		@@ -0,0 +1 @@
		{"uuid": "88d4903a-1385-48fa-aa3e-774fe37a9916", "run_count": 1}