From 1bf40a6fe3ac60e1f013d2348b0c662568844b7f Mon Sep 17 00:00:00 2001
From: anyangml <137014849+anyangml@users.noreply.github.com>
Date: Thu, 15 Oct 2026 00:37:56 +0000
Subject: [PATCH] [create-pull-request] automated change

---
 lambench/metrics/results/final_rankings.json | 50 ++++++++++++--------
 lambench/metrics/results/pc_barplot.json     | 18 +++----
 lambench/metrics/results/results.json        | 40 ++++++++++++++++
 3 files changed, 79 insertions(+), 29 deletions(-)

diff --git a/lambench/metrics/results/final_rankings.json b/lambench/metrics/results/final_rankings.json
index 67b8ac64..427785c4 100644
--- a/lambench/metrics/results/final_rankings.json
+++ b/lambench/metrics/results/final_rankings.json
@@ -2,71 +2,81 @@
   {
     "Model": "DPA-3.2-5M",
     "Generalizability-FF Error \u2193": 0.145,
-    "Generalizability-PC Error \u2193": 0.267,
+    "Generalizability-PC Error \u2193": 0.265,
     "Applicability-Instability \u2193": 0.0,
-    "Applicability-Efficiency \u2191": 0.2
+    "Applicability-Efficiency \u2191": 0.2,
+    "Applicability-Roughness \u2193": null
   },
   {
     "Model": "MACE-MH-1",
     "Generalizability-FF Error \u2193": 0.174,
-    "Generalizability-PC Error \u2193": 0.268,
+    "Generalizability-PC Error \u2193": 0.264,
     "Applicability-Instability \u2193": 0.021,
-    "Applicability-Efficiency \u2191": 0.162
+    "Applicability-Efficiency \u2191": 0.162,
+    "Applicability-Roughness \u2193": null
   },
   {
     "Model": "DPA-3.1-3M",
     "Generalizability-FF Error \u2193": 0.195,
-    "Generalizability-PC Error \u2193": 0.296,
+    "Generalizability-PC Error \u2193": 0.288,
     "Applicability-Instability \u2193": 0.0,
-    "Applicability-Efficiency \u2191": 0.25
+    "Applicability-Efficiency \u2191": 0.25,
+    "Applicability-Roughness \u2193": null
   },
   {
     "Model": "Orb-v3-omat",
     "Generalizability-FF Error \u2193": 0.198,
-    "Generalizability-PC Error \u2193": 0.444,
+    "Generalizability-PC Error \u2193": 0.43,
     "Applicability-Instability \u2193": 0.0,
-    "Applicability-Efficiency \u2191": 0.39
+    "Applicability-Efficiency \u2191": 0.39,
+    "Applicability-Roughness \u2193": null
   },
   {
     "Model": "DPA-2.4-7M",
     "Generalizability-FF Error \u2193": 0.24,
-    "Generalizability-PC Error \u2193": 0.38,
+    "Generalizability-PC Error \u2193": 0.367,
     "Applicability-Instability \u2193": 0.039,
-    "Applicability-Efficiency \u2191": 0.617
+    "Applicability-Efficiency \u2191": 0.617,
+    "Applicability-Roughness \u2193": null
   },
   {
     "Model": "SevenNet-MF-ompa",
     "Generalizability-FF Error \u2193": 0.244,
-    "Generalizability-PC Error \u2193": 0.475,
+    "Generalizability-PC Error \u2193": 0.458,
     "Applicability-Instability \u2193": 0.0,
-    "Applicability-Efficiency \u2191": 0.085
+    "Applicability-Efficiency \u2191": 0.085,
+    "Applicability-Roughness \u2193": null
   },
   {
     "Model": "Orb-v2",
     "Generalizability-FF Error \u2193": 0.261,
-    "Generalizability-PC Error \u2193": 0.556,
+    "Generalizability-PC Error \u2193": 0.539,
     "Applicability-Instability \u2193": 2.649,
-    "Applicability-Efficiency \u2191": 1.341
+    "Applicability-Efficiency \u2191": 1.341,
+    "Applicability-Roughness \u2193": null
   },
   {
     "Model": "GRACE-2L-OAM",
     "Generalizability-FF Error \u2193": 0.263,
-    "Generalizability-PC Error \u2193": 0.432,
+    "Generalizability-PC Error \u2193": 0.42,
     "Applicability-Instability \u2193": 0.309,
-    "Applicability-Efficiency \u2191": 0.639
+    "Applicability-Efficiency \u2191": 0.639,
+    "Applicability-Roughness \u2193": null
   },
   {
     "Model": "MatterSim-v1-5M",
     "Generalizability-FF Error \u2193": 0.286,
-    "Generalizability-PC Error \u2193": 0.494,
+    "Generalizability-PC Error \u2193": 0.481,
     "Applicability-Instability \u2193": 0.0,
-    "Applicability-Efficiency \u2191": 0.393
+    "Applicability-Efficiency \u2191": 0.393,
+    "Applicability-Roughness \u2193": null
   },
   {
     "Model": "MACE-MPA-0",
     "Generalizability-FF Error \u2193": 0.298,
-    "Generalizability-PC Error \u2193": 0.471,
+    "Generalizability-PC Error \u2193": 0.454,
     "Applicability-Instability \u2193": 0.0,
-    "Applicability-Efficiency \u2191": 0.293
+    "Applicability-Efficiency \u2191": 0.293,
+    "Applicability-Roughness \u2193": null
   }
 ]
diff --git a/lambench/metrics/results/pc_barplot.json b/lambench/metrics/results/pc_barplot.json
index f925586d..cf475cc1 100644
--- a/lambench/metrics/results/pc_barplot.json
+++ b/lambench/metrics/results/pc_barplot.json
@@ -12,16 +12,16 @@
     "Orb-v2": 0.34
   },
   "Molecules": {
-    "DPA-3.1-3M": 0.29,
-    "Orb-v3-omat": 0.42,
-    "SevenNet-MF-ompa": 0.53,
-    "MatterSim-v1-5M": 0.49,
-    "GRACE-2L-OAM": 0.48,
-    "MACE-MH-1": 0.22,
+    "DPA-3.1-3M": 0.27,
+    "Orb-v3-omat": 0.38,
+    "SevenNet-MF-ompa": 0.48,
+    "MatterSim-v1-5M": 0.45,
+    "GRACE-2L-OAM": 0.44,
+    "MACE-MH-1": 0.2,
     "DPA-3.2-5M": 0.17,
-    "DPA-2.4-7M": 0.4,
-    "MACE-MPA-0": 0.57,
-    "Orb-v2": 0.47
+    "DPA-2.4-7M": 0.36,
+    "MACE-MPA-0": 0.52,
+    "Orb-v2": 0.42
   },
   "Catalysis": {
     "DPA-3.1-3M": 0.53,
diff --git a/lambench/metrics/results/results.json b/lambench/metrics/results/results.json
index c86ab444..029c33b4 100644
--- a/lambench/metrics/results/results.json
+++ b/lambench/metrics/results/results.json
@@ -255,6 +255,10 @@
       "surface": {
         "MAE": 10.701869293788128,
         "RMSE": 15.207025348080826
+      },
+      "rxn_path39": {
+        "MAE": 10.359567196573249,
+        "RMSE": 14.7968294948692
       }
     },
     "adaptability_results": {
@@ -583,6 +587,10 @@
       "surface": {
         "MAE": 7.730285229089973,
         "RMSE": 10.715703262149056
+      },
+      "rxn_path39": {
+        "MAE": 10.164961718062944,
+        "RMSE": 13.182820964102577
       }
     },
     "applicability_results": {
@@ -877,6 +885,10 @@
       "surface": {
         "MAE": 6.116051042875389,
         "RMSE": 9.060789597643824
+      },
+      "rxn_path39": {
+        "MAE": 14.132406816779715,
+        "RMSE": 17.836414085634598
       }
     },
     "applicability_results": {
@@ -1171,6 +1183,10 @@
       "surface": {
         "MAE": 17.680635636387308,
         "RMSE": 21.342328325509524
+      },
+      "rxn_path39": {
+        "MAE": 18.096995308802956,
+        "RMSE": 23.60284991978415
       }
     },
     "applicability_results": {
@@ -1465,6 +1481,10 @@
       "surface": {
         "MAE": 8.07711063774917,
         "RMSE": 10.890204413178536
+      },
+      "rxn_path39": {
+        "MAE": 18.60430830662588,
+        "RMSE": 24.13768142354986
       }
     },
     "applicability_results": {
@@ -1759,6 +1779,10 @@
       "surface": {
         "MAE": 6.590571606490859,
         "RMSE": 9.41158714353
+      },
+      "rxn_path39": {
+        "MAE": 10.354972157405186,
+        "RMSE": 13.840879055028427
       }
     },
     "applicability_results": {
@@ -2053,6 +2077,10 @@
       "surface": {
         "MAE": 11.031323547761554,
         "RMSE": 15.713459882864909
+      },
+      "rxn_path39": {
+        "MAE": 11.987820920272272,
+        "RMSE": 16.143798447175925
       }
     },
     "applicability_results": {
@@ -2349,6 +2377,10 @@
       "surface": {
         "MAE": 33.13795075940262,
         "RMSE": 48.74320150682058
+      },
+      "rxn_path39": {
+        "MAE": 10.205030571637964,
+        "RMSE": 13.998054329184429
       }
     },
     "applicability_results": {
@@ -2645,6 +2677,10 @@
       "surface": {
         "MAE": 9.635507291050429,
         "RMSE": 13.046462981912905
+      },
+      "rxn_path39": {
+        "MAE": 18.621262393531634,
+        "RMSE": 22.9029694852563
       }
     },
     "applicability_results": {
@@ -2941,6 +2977,10 @@
       "surface": {
         "MAE": 9.389163142132626,
         "RMSE": 15.22927158149521
+      },
+      "rxn_path39": {
+        "MAE": 9.853614286405056,
+        "RMSE": 13.0270880498316
       }
     },
     "applicability_results": {