add mattersim

basf · Dec 4, 2024 · d7f972d · d7f972d
1 parent 8105345
commit d7f972d
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Showing 7 changed files with 105 additions and 0 deletions.
diff --git a/examples/energy-volume/dvc.lock b/examples/energy-volume/dvc.lock
@@ -149,3 +149,36 @@ stages:
       hash: md5
       md5: fa8b44ba9924d82a0487acc3e2f55a68
       size: 3509
+  mattersim_0_EnergyVolumeCurve:
+    cmd: zntrack run mlipx.nodes.energy_volume.EnergyVolumeCurve --name mattersim_0_EnergyVolumeCurve
+    deps:
+    - path: nodes/initialize/MPRester/frames.xyz
+      hash: md5
+      md5: b2aa0fb43e0b26ef88bedc082a0a2325
+      size: 866
+    params:
+      params.yaml:
+        mattersim_0_EnergyVolumeCurve:
+          data_id: -1
+          model:
+            _cls: mlipx.nodes.generic_ase.GenericASECalculator
+            class_name: MatterSimCalculator
+            device: auto
+            kwargs:
+            module: mattersim.forcefield
+          n_points: 50
+          start: 0.8
+          stop: 2.0
+    outs:
+    - path: nodes/mattersim/0/EnergyVolumeCurve/frames.xyz
+      hash: md5
+      md5: 0ad32e40ec27684ee853591e273982f2
+      size: 86946
+    - path: nodes/mattersim/0/EnergyVolumeCurve/node-meta.json
+      hash: md5
+      md5: 92019096017c6c38d3633632cb0942fc
+      size: 64
+    - path: nodes/mattersim/0/EnergyVolumeCurve/results.csv
+      hash: md5
+      md5: 1756b0048cae0710eaac8db037e20f6f
+      size: 3057
diff --git a/examples/energy-volume/dvc.yaml b/examples/energy-volume/dvc.yaml
@@ -19,6 +19,11 @@ plots:
       nodes/chgnet/0/EnergyVolumeCurve/results.csv: scale
     y:
       nodes/chgnet/0/EnergyVolumeCurve/results.csv: energy
+- mattersim_0_EnergyVolumeCurve_results:
+    x:
+      nodes/mattersim/0/EnergyVolumeCurve/results.csv: scale
+    y:
+      nodes/mattersim/0/EnergyVolumeCurve/results.csv: energy
 stages:
   chgnet_0_EnergyVolumeCurve:
     cmd: zntrack run mlipx.nodes.energy_volume.EnergyVolumeCurve --name chgnet_0_EnergyVolumeCurve
@@ -53,6 +58,18 @@ stages:
     - nodes/mace_mp/0/EnergyVolumeCurve/results.csv
     params:
     - mace_mp_0_EnergyVolumeCurve
+  mattersim_0_EnergyVolumeCurve:
+    cmd: zntrack run mlipx.nodes.energy_volume.EnergyVolumeCurve --name mattersim_0_EnergyVolumeCurve
+    deps:
+    - nodes/initialize/MPRester/frames.xyz
+    metrics:
+    - nodes/mattersim/0/EnergyVolumeCurve/node-meta.json:
+        cache: false
+    outs:
+    - nodes/mattersim/0/EnergyVolumeCurve/frames.xyz
+    - nodes/mattersim/0/EnergyVolumeCurve/results.csv
+    params:
+    - mattersim_0_EnergyVolumeCurve
   orb_v2_0_EnergyVolumeCurve:
     cmd: zntrack run mlipx.nodes.energy_volume.EnergyVolumeCurve --name orb_v2_0_EnergyVolumeCurve
     deps:

diff --git a/examples/energy-volume/models.py b/examples/energy-volume/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/energy-volume/nodes/mattersim/0/EnergyVolumeCurve/.gitignore b/examples/energy-volume/nodes/mattersim/0/EnergyVolumeCurve/.gitignore
@@ -0,0 +1,2 @@
+/frames.xyz
+/results.csv
diff --git a/examples/energy-volume/nodes/mattersim/0/EnergyVolumeCurve/node-meta.json b/examples/energy-volume/nodes/mattersim/0/EnergyVolumeCurve/node-meta.json
@@ -0,0 +1 @@
+{"uuid": "b95d21a6-afe7-453b-aa44-12f636199ded", "run_count": 1}
diff --git a/examples/energy-volume/params.yaml b/examples/energy-volume/params.yaml
@@ -25,6 +25,17 @@ mace_mp_0_EnergyVolumeCurve:
   n_points: 50
   start: 0.8
   stop: 2.0
+mattersim_0_EnergyVolumeCurve:
+  data_id: -1
+  model:
+    _cls: mlipx.nodes.generic_ase.GenericASECalculator
+    class_name: MatterSimCalculator
+    device: auto
+    kwargs: null
+    module: mattersim.forcefield
+  n_points: 50
+  start: 0.8
+  stop: 2.0
 orb_v2_0_EnergyVolumeCurve:
   data_id: -1
   model:

diff --git a/examples/energy-volume/zntrack.json b/examples/energy-volume/zntrack.json
@@ -144,5 +144,39 @@
             "_type": "pathlib.Path",
             "value": "$nwd$/frames.xyz"
         }
+    },
+    "mattersim_0_EnergyVolumeCurve": {
+        "nwd": {
+            "_type": "pathlib.Path",
+            "value": "nodes/mattersim/0/EnergyVolumeCurve"
+        },
+        "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": "b95d21a6-afe7-453b-aa44-12f636199ded", "run_count": 1}