Add COM drift for combustion (#10)

* add chgnet checkpoint info * add com drifts + animation; add streamlit test * remove test interdependency
atomind-ai · Sep 23, 2024 · d937c80 · d937c80
1 parent f9d3b3b
commit d937c80
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Showing 17 changed files with 395 additions and 11,741 deletions.
diff --git a/mlip_arena/models/registry.yaml b/mlip_arena/models/registry.yaml
@@ -28,7 +28,7 @@ CHGNet:
   class: CHGNet
   family: chgnet
   package: chgnet==0.3.8
-  checkpoint:
+  checkpoint: v0.3.0
   username: cyrusyc
   last-update: 2024-07-08T00:00:00
   datetime: 2024-07-08T00:00:00

diff --git a/mlip_arena/tasks/combustion/chgnet/hydrogen.json b/mlip_arena/tasks/combustion/chgnet/hydrogen.json
diff --git a/mlip_arena/tasks/combustion/equiformer/hydrogen.json b/mlip_arena/tasks/combustion/equiformer/hydrogen.json
diff --git a/mlip_arena/tasks/combustion/escn/hydrogen.json b/mlip_arena/tasks/combustion/escn/hydrogen.json
diff --git a/mlip_arena/tasks/combustion/m3gnet/hydrogen.json b/mlip_arena/tasks/combustion/m3gnet/hydrogen.json
diff --git a/mlip_arena/tasks/combustion/mace-mp/hydrogen.json b/mlip_arena/tasks/combustion/mace-mp/hydrogen.json
diff --git a/mlip_arena/tasks/combustion/orb/hydrogen.json b/mlip_arena/tasks/combustion/orb/hydrogen.json
diff --git a/mlip_arena/tasks/combustion/sevennet/hydrogen.json b/mlip_arena/tasks/combustion/sevennet/hydrogen.json
diff --git a/mlip_arena/tasks/combustion/water.ipynb b/mlip_arena/tasks/combustion/water.ipynb