diff --git a/lambench/metrics/results/final_rankings.json b/lambench/metrics/results/final_rankings.json
index 67b8ac64..594c01bb 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": 0.221
   },
   {
     "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": 0.134
   },
   {
     "Model": "DPA-3.1-3M",
     "Generalizability-FF Error \u2193": 0.195,
-    "Generalizability-PC Error \u2193": 0.296,
+    "Generalizability-PC Error \u2193": 0.291,
     "Applicability-Instability \u2193": 0.0,
-    "Applicability-Efficiency \u2191": 0.25
+    "Applicability-Efficiency \u2191": 0.25,
+    "Applicability-Roughness \u2193": 0.45
   },
   {
     "Model": "Orb-v3-omat",
     "Generalizability-FF Error \u2193": 0.198,
-    "Generalizability-PC Error \u2193": 0.444,
+    "Generalizability-PC Error \u2193": 0.435,
     "Applicability-Instability \u2193": 0.0,
-    "Applicability-Efficiency \u2191": 0.39
+    "Applicability-Efficiency \u2191": 0.39,
+    "Applicability-Roughness \u2193": 0.162
   },
   {
     "Model": "DPA-2.4-7M",
     "Generalizability-FF Error \u2193": 0.24,
-    "Generalizability-PC Error \u2193": 0.38,
+    "Generalizability-PC Error \u2193": 0.37,
     "Applicability-Instability \u2193": 0.039,
-    "Applicability-Efficiency \u2191": 0.617
+    "Applicability-Efficiency \u2191": 0.617,
+    "Applicability-Roughness \u2193": 0.231
   },
   {
     "Model": "SevenNet-MF-ompa",
     "Generalizability-FF Error \u2193": 0.244,
-    "Generalizability-PC Error \u2193": 0.475,
+    "Generalizability-PC Error \u2193": 0.464,
     "Applicability-Instability \u2193": 0.0,
-    "Applicability-Efficiency \u2191": 0.085
+    "Applicability-Efficiency \u2191": 0.085,
+    "Applicability-Roughness \u2193": 0.207
   },
   {
     "Model": "Orb-v2",
     "Generalizability-FF Error \u2193": 0.261,
-    "Generalizability-PC Error \u2193": 0.556,
+    "Generalizability-PC Error \u2193": 0.546,
     "Applicability-Instability \u2193": 2.649,
-    "Applicability-Efficiency \u2191": 1.341
+    "Applicability-Efficiency \u2191": 1.341,
+    "Applicability-Roughness \u2193": 0.562
   },
   {
     "Model": "GRACE-2L-OAM",
     "Generalizability-FF Error \u2193": 0.263,
-    "Generalizability-PC Error \u2193": 0.432,
+    "Generalizability-PC Error \u2193": 0.427,
     "Applicability-Instability \u2193": 0.309,
-    "Applicability-Efficiency \u2191": 0.639
+    "Applicability-Efficiency \u2191": 0.639,
+    "Applicability-Roughness \u2193": NaN
   },
   {
     "Model": "MatterSim-v1-5M",
     "Generalizability-FF Error \u2193": 0.286,
-    "Generalizability-PC Error \u2193": 0.494,
+    "Generalizability-PC Error \u2193": 0.488,
     "Applicability-Instability \u2193": 0.0,
-    "Applicability-Efficiency \u2191": 0.393
+    "Applicability-Efficiency \u2191": 0.393,
+    "Applicability-Roughness \u2193": 0.195
   },
   {
     "Model": "MACE-MPA-0",
     "Generalizability-FF Error \u2193": 0.298,
-    "Generalizability-PC Error \u2193": 0.471,
+    "Generalizability-PC Error \u2193": 0.463,
     "Applicability-Instability \u2193": 0.0,
-    "Applicability-Efficiency \u2191": 0.293
+    "Applicability-Efficiency \u2191": 0.293,
+    "Applicability-Roughness \u2193": 0.184
   }
 ]
diff --git a/lambench/metrics/results/pc_barplot.json b/lambench/metrics/results/pc_barplot.json
index f925586d..5953816d 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": 0.39,
+    "SevenNet-MF-ompa": 0.49,
+    "MatterSim-v1-5M": 0.47,
+    "GRACE-2L-OAM": 0.46,
+    "MACE-MH-1": 0.21,
     "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": 0.37,
+    "MACE-MPA-0": 0.55,
+    "Orb-v2": 0.45
   },
   "Catalysis": {
     "DPA-3.1-3M": 0.53,
diff --git a/lambench/metrics/results/results.json b/lambench/metrics/results/results.json
index c86ab444..d02e170b 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": 6.48444146353687,
+        "RMSE": 8.129901791481975
       }
     },
     "adaptability_results": {
@@ -303,6 +307,9 @@
         "average_time": 399.66949,
         "standard_deviation": 62.837368,
         "success_rate": 100.0
+      },
+      "homonuclear_diatomics": {
+        "avg_roughness": 0.4498518411605154
       }
     },
     "model": {
@@ -583,6 +590,10 @@
       "surface": {
         "MAE": 7.730285229089973,
         "RMSE": 10.715703262149056
+      },
+      "rxn_path39": {
+        "MAE": 8.023407534379665,
+        "RMSE": 10.127686384191708
       }
     },
     "applicability_results": {
@@ -597,6 +608,9 @@
         "momenta_diff": 3e-06,
         "simulation_time": 199.693032,
         "success_rate": 1.0
+      },
+      "homonuclear_diatomics": {
+        "avg_roughness": 0.16246333842726995
       }
     },
     "model": {
@@ -877,6 +891,10 @@
       "surface": {
         "MAE": 6.116051042875389,
         "RMSE": 9.060789597643824
+      },
+      "rxn_path39": {
+        "MAE": 9.998645766111366,
+        "RMSE": 13.99415003416049
       }
     },
     "applicability_results": {
@@ -891,6 +909,9 @@
         "momenta_diff": 4e-06,
         "simulation_time": 1191.318543,
         "success_rate": 1.0
+      },
+      "homonuclear_diatomics": {
+        "avg_roughness": 0.2066565410761743
       }
     },
     "model": {
@@ -1171,6 +1192,10 @@
       "surface": {
         "MAE": 17.680635636387308,
         "RMSE": 21.342328325509524
+      },
+      "rxn_path39": {
+        "MAE": 11.757265695870144,
+        "RMSE": 15.676521644551752
       }
     },
     "applicability_results": {
@@ -1185,6 +1210,9 @@
         "average_time": 254.233376,
         "standard_deviation": 47.648748,
         "success_rate": 100.0
+      },
+      "homonuclear_diatomics": {
+        "avg_roughness": 0.195204582137426
       }
     },
     "model": {
@@ -1465,6 +1493,10 @@
       "surface": {
         "MAE": 8.07711063774917,
         "RMSE": 10.890204413178536
+      },
+      "rxn_path39": {
+        "MAE": 12.359474979660057,
+        "RMSE": 17.681777157764113
       }
     },
     "applicability_results": {
@@ -1479,6 +1511,9 @@
         "average_time": 156.478982,
         "standard_deviation": 8.79467,
         "success_rate": 100.0
+      },
+      "homonuclear_diatomics": {
+        "avg_roughness": null
       }
     },
     "model": {
@@ -1759,6 +1794,10 @@
       "surface": {
         "MAE": 6.590571606490859,
         "RMSE": 9.41158714353
+      },
+      "rxn_path39": {
+        "MAE": 4.591300602185612,
+        "RMSE": 8.396600759168892
       }
     },
     "applicability_results": {
@@ -1773,6 +1812,9 @@
         "average_time": 616.60677,
         "standard_deviation": 36.566305,
         "success_rate": 100.0
+      },
+      "homonuclear_diatomics": {
+        "avg_roughness": 0.13423846846251986
       }
     },
     "model": {
@@ -2053,6 +2095,10 @@
       "surface": {
         "MAE": 11.031323547761554,
         "RMSE": 15.713459882864909
+      },
+      "rxn_path39": {
+        "MAE": 4.826671006662312,
+        "RMSE": 11.994406239897968
       }
     },
     "applicability_results": {
@@ -2067,6 +2113,9 @@
         "average_time": 499.483171,
         "standard_deviation": 190.45185,
         "success_rate": 100.0
+      },
+      "homonuclear_diatomics": {
+        "avg_roughness": 0.22080299505416406
       }
     },
     "model": {
@@ -2349,6 +2398,10 @@
       "surface": {
         "MAE": 33.13795075940262,
         "RMSE": 48.74320150682058
+      },
+      "rxn_path39": {
+        "MAE": 6.4083312566975685,
+        "RMSE": 8.287706589505312
       }
     },
     "applicability_results": {
@@ -2363,6 +2416,9 @@
         "average_time": 162.043808,
         "standard_deviation": 0.54926,
         "success_rate": 100.0
+      },
+      "homonuclear_diatomics": {
+        "avg_roughness": 0.23079402870310545
       }
     },
     "model": {
@@ -2645,6 +2701,10 @@
       "surface": {
         "MAE": 9.635507291050429,
         "RMSE": 13.046462981912905
+      },
+      "rxn_path39": {
+        "MAE": 13.77581087776534,
+        "RMSE": 19.85227719907728
       }
     },
     "applicability_results": {
@@ -2659,6 +2719,9 @@
         "average_time": 341.398952,
         "standard_deviation": 32.878672,
         "success_rate": 100.0
+      },
+      "homonuclear_diatomics": {
+        "avg_roughness": 0.1841240341472523
       }
     },
     "model": {
@@ -2941,6 +3004,10 @@
       "surface": {
         "MAE": 9.389163142132626,
         "RMSE": 15.22927158149521
+      },
+      "rxn_path39": {
+        "MAE": 9.130139226898388,
+        "RMSE": 11.864551133443074
       }
     },
     "applicability_results": {
@@ -2955,6 +3022,9 @@
         "average_time": 74.560947,
         "standard_deviation": 5.027263,
         "success_rate": 100.0
+      },
+      "homonuclear_diatomics": {
+        "avg_roughness": 0.5622248696271649
       }
     },
     "model": {