update model metadata

mlip_arena/models/registry.yaml

@@ -36,6 +36,7 @@ CHGNet:
     - combustion
   github: https://github.com/CederGroupHub/chgnet
   doi: https://doi.org/10.1038/s42256-023-00716-3
+  date: 2023-02-28
   prediction: EFSM
   nvt: true
   npt: true
@@ -54,6 +55,7 @@ M3GNet:
     - combustion
   github: https://github.com/materialsvirtuallab/matgl
   doi: https://doi.org/10.1038/s43588-022-00349-3
+  date: 2022-02-05
   prediction: EFS
   nvt: true
   npt: true
@@ -72,6 +74,7 @@ EquiformerV2(OC22):
     - combustion
   github: https://github.com/FAIR-Chem/fairchem
   doi: https://arxiv.org/abs/2306.12059
+  date: 2023-06-21
   prediction: EF
   nvt: true
   npt: false
@@ -90,6 +93,7 @@ EquiformerV2(OC20):
     - combustion
   github: https://github.com/FAIR-Chem/fairchem
   doi: https://arxiv.org/abs/2306.12059
+  date: 2023-06-21
   prediction: EF
   nvt: true
   npt: false
@@ -108,6 +112,7 @@ eSCN(OC20):
     - combustion
   github: https://github.com/FAIR-Chem/fairchem
   doi: https://arxiv.org/abs/2302.03655
+  date: 2023-02-07
   prediction: EF
   nvt: true
   npt: false
@@ -128,7 +133,7 @@ MACE-OFF(M):
     - homonuclear-diatomics
   github: https://github.com/ACEsuit/mace
   doi: https://arxiv.org/abs/2312.15211
-  date: 2023-12-29
+  date: 2023-12-23
   prediction: EFS
   nvt: true
   npt: true
@@ -150,6 +155,7 @@ ALIGNN:
   npt: true
   github: https://github.com/usnistgov/alignn
   doi: https://doi.org/10.1038/s41524-021-00650-1
+  date: 2021-11-15
 
 SevenNet:
   module: externals
@@ -168,7 +174,7 @@ SevenNet:
     - combustion
   github: https://github.com/MDIL-SNU/SevenNet
   doi: https://doi.org/10.1021/acs.jctc.4c00190
-  date: 
+  date: 2024-02-06
   prediction: EFS
   nvt: true
   npt: true

serve/app.py

@@ -40,7 +40,7 @@ pg = st.navigation(
         "": [leaderboard],
         "Fundamentals": [diatomics],
         "Molecular Dynamics": [stability, combustion],
-        "Tools": [ptable],
+        # "Tools": [ptable],
     }
 )
 # else:

serve/leaderboard.py

@@ -21,7 +21,7 @@ table = pd.DataFrame(columns=[
     "NPT",
     "Code",
     "Paper",
-    "Last updated",
+    "First Release",
     ])
 
 for model in REGISTRY:
@@ -37,6 +37,7 @@ for model in REGISTRY:
         "NPT": "✅" if metadata.get("npt", False) else "❌",
         "Code": metadata.get("github", None) if metadata else None,
         "Paper": metadata.get("doi", None) if metadata else None,
+        "First Release": metadata.get("date", None),
     }
     table = pd.concat([table, pd.DataFrame([new_row])], ignore_index=True)
 

serve/tasks/combustion.py

@@ -21,7 +21,7 @@ st.markdown("### Methods")
 container = st.container(border=True)
 valid_models = [model for model, metadata in REGISTRY.items() if Path(__file__).stem in metadata.get("gpu-tasks", [])]
 
-models = container.multiselect("MLIPs", valid_models, ["MACE-MP(M)", "CHGNet", "EquiformerV2(OC22)"])
+models = container.multiselect("MLIPs", valid_models, ["MACE-MP(M)", "CHGNet", "EquiformerV2(OC22)", "SevenNet"])
 
 st.markdown("### Settings")
 vis = st.container(border=True)

serve/tasks/homonuclear-diatomics.py

@@ -30,7 +30,7 @@ valid_models = [
 mlip_methods = container.multiselect(
     "MLIPs",
     valid_models,
-    ["EquiformerV2(OC22)", "eSCN(OC20)", "CHGNet", "M3GNet", "MACE-MP(M)"],
+    ["EquiformerV2(OC22)", "CHGNet", "M3GNet", "SevenNet", "MACE-MP(M)"],
 )
 dft_methods = container.multiselect("DFT Methods", ["GPAW"], [])