feat: update scores

MACE-MP_ext/score.json

@@ -4,13 +4,13 @@
   "conformer_selection": 2.3564453399602432e-20,
   "reactivity": 0.0945999263142433,
   "tautomers": 0.009678332102023152,
-  "overall_score": 0.5006760475644445,
   "noncovalent_interactions": 0.439070188529371,
   "ring_planarity": 0.8038155529258396,
   "folding_stability": 0.5298996710942319,
   "bond_length_distribution": 1.0,
   "dihedral_scan": 0.40335584006824243,
   "stability": 1.0,
-  "sampling": 0.46729820547307965,
-  "solvent_radial_distribution": 0.8293394908229534
+  "sampling": 0.44858056100005733,
+  "solvent_radial_distribution": 0.8293394908229534,
+  "overall_score": 0.4992362287588274
 }

MACE-OFF_ext/score.json

@@ -2,14 +2,15 @@
   "reference_geometry_stability": 0.908057277765991,
   "water_radial_distribution": 0.7819332673805579,
   "tautomers": 0.0759720808377066,
-  "overall_score": 0.7217821195805775,
   "noncovalent_interactions": 0.7016510413673024,
   "reactivity": 0.27994886787236645,
   "dihedral_scan": 0.6594322815736302,
   "folding_stability": 0.5283705759545391,
-  "sampling": 0.8333499005376931,
+  "sampling": 0.7085618979568357,
   "ring_planarity": 0.9939567629914084,
   "bond_length_distribution": 1.0,
   "solvent_radial_distribution": 0.898713378685734,
-  "stability": 1.0
+  "conformer_selection": 0.2048246523648094,
+  "stability": 1.0,
+  "overall_score": 0.6724170834423754
 }

MACE-SPICE2_int/nudged_elastic_band/result.json

@@ -1,406 +0,0 @@
-{
-  "score": 0.08,
-  "reaction_results": [
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-      "converged": false
-    },
-    {
-      "reaction_id": "010097",
-      "converged": false
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-      "converged": false
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-      "converged": false
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-      "converged": false
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-      "converged": false
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-    {
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-      "converged": false
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-      "converged": false
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-      "converged": false
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-      "converged": true
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-      "converged": true
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-      "converged": false
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-      "converged": false
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-      "converged": false
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-      "converged": true
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-      "converged": false
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-      "converged": false
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-    {
-      "reaction_id": "003476",
-      "converged": false
-    }
-  ],
-  "convergence_rate": 0.08
-}

MACE-SPICE2_int/score.json

@@ -1,17 +1,16 @@
 {
   "reference_geometry_stability": 0.9232232926055006,
   "water_radial_distribution": 0.9897614536356356,
-  "overall_score": 0.6268735426555923,
   "bond_length_distribution": 1.0,
   "conformer_selection": 0.2500815183876432,
   "dihedral_scan": 0.6460444407985322,
   "folding_stability": 0.1757074057480677,
   "noncovalent_interactions": 0.751026695724874,
-  "nudged_elastic_band": 0.08,
   "reactivity": 0.2479209131021107,
   "ring_planarity": 1.0,
-  "sampling": 0.726377622302461,
+  "sampling": 0.7155703720662694,
   "solvent_radial_distribution": 0.9383596182166549,
   "stability": 1.0,
-  "tautomers": 0.047726636656812337
+  "tautomers": 0.047726636656812337,
+  "overall_score": 0.6681094113032385
 }

MACE-t1x_int/nudged_elastic_band/result.json

@@ -1,406 +0,0 @@
-{
-  "score": 0.44,
-  "reaction_results": [
-    {
-      "reaction_id": "000000",
-      "converged": false
-    },
-    {
-      "reaction_id": "010097",
-      "converged": true
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-    {
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-      "converged": true
-    },
-    {
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-      "converged": true
-    },
-    {
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-      "converged": true
-    },
-    {
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-      "converged": false
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-    {
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-      "converged": false
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-    {
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-  "convergence_rate": 0.44
-}

MACE-t1x_int/score.json

@@ -1,7 +1,6 @@
 {
   "water_radial_distribution": 0.0,
-  "overall_score": 0.3134694386183163,
   "noncovalent_interactions": 0.4325964400938732,
-  "nudged_elastic_band": 0.44,
-  "reactivity": 0.38128131437939194
+  "reactivity": 0.38128131437939194,
+  "overall_score": 0.06260598111332809
 }

NequIP-SPICE2_int/nudged_elastic_band/result.json

@@ -1,406 +0,0 @@
-{
-  "score": 0.12,
-  "reaction_results": [
-    {
-      "reaction_id": "000000",
-      "converged": false
-    },
-    {
-      "reaction_id": "010097",
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NequIP-SPICE2_int/score.json

@@ -1,6 +1,5 @@
 {
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   "dihedral_scan": 0.6631197690240137,
   "reactivity": 0.236648427363219,
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@@ -8,10 +7,10 @@
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   "bond_length_distribution": 1.0,
   "ring_planarity": 1.0,
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   "folding_stability": 0.5297587486300033,
   "stability": 0.904125,
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+  "solvent_radial_distribution": 0.9449916394793866,
+  "overall_score": 0.6888049142222793
 }

NequIP-t1x_int/nudged_elastic_band/result.json

@@ -1,406 +0,0 @@
-{
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NequIP-t1x_int/score.json

@@ -1,7 +1,6 @@
 {
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   "reactivity": 0.40196719593587016,
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+  "water_radial_distribution": 0.0,
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UMA-small_ext/score.json

@@ -1,16 +1,16 @@
 {
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   "water_radial_distribution": 1.0,
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   "tautomers": 0.23048425440108117,
   "reactivity": 0.8659739136549106,
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   "bond_length_distribution": 1.0,
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+  "noncovalent_interactions": 0.8413656960796265,
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 }

ViSNet-SPICE2-t1x_int/nudged_elastic_band/result.json

@@ -1,406 +0,0 @@
-{
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ViSNet-SPICE2-t1x_int/score.json

@@ -1,7 +1,6 @@
 {
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+  "sampling": 0.685379509422757,
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ViSNet-SPICE2_int/nudged_elastic_band/result.json

@@ -1,406 +0,0 @@
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ViSNet-SPICE2_int/sampling_boxes/result.json

@@ -1,193 +0,0 @@
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ViSNet-SPICE2_int/score.json

@@ -5,13 +5,12 @@
   "folding_stability": 0.5301666459052736,
   "reactivity": 0.24575411836844563,
   "ring_planarity": 1.0,
-  "sampling": 0.8333333333333333,
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   "reference_geometry_stability": 0.9562680738197924,
   "solvent_radial_distribution": 0.9366513166070168,
   "stability": 1.0,
   "tautomers": 0.1063542815425186,
   "water_radial_distribution": 0.9948542480547355,
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   "noncovalent_interactions": 0.7362828393257764,
-  "nudged_elastic_band": 0.1
+  "overall_score": 0.7059537457678898
 }

ViSNet-t1x_int/nudged_elastic_band/result.json

@@ -1,406 +0,0 @@
-{
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ViSNet-t1x_int/score.json

@@ -1,7 +1,6 @@
 {
   "noncovalent_interactions": 0.21803674566234058,
-  "overall_score": 0.23973908286243997,
   "reactivity": 0.3609195857874193,
-  "nudged_elastic_band": 0.38,
-  "water_radial_distribution": 0.0
+  "water_radial_distribution": 0.0,
+  "overall_score": 0.0445351024192123
 }