feat: update overall scores

Average over the thirteen benchmarks, excluding NEB.

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

@@ -2,15 +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,
   "conformer_selection": 0.2048246523648094,
-  "stability": 1.0
+  "stability": 1.0,
+  "overall_score": 0.6724170834423754
 }

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/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/score.json

@@ -1,6 +1,5 @@
 {
   "noncovalent_interactions": 0.7358150885389106,
-  "overall_score": 0.6488459117926159,
   "dihedral_scan": 0.6631197690240137,
   "reactivity": 0.236648427363219,
   "conformer_selection": 0.20725511107594788,
@@ -8,10 +7,10 @@
   "reference_geometry_stability": 0.8996451517862166,
   "bond_length_distribution": 1.0,
   "ring_planarity": 1.0,
-  "sampling": 0.7305265570703311,
+  "sampling": 0.7211476768633405,
   "water_radial_distribution": 1.0,
-  "nudged_elastic_band": 0.12,
   "folding_stability": 0.5297587486300033,
   "stability": 0.904125,
-  "solvent_radial_distribution": 0.9449916394793866
+  "solvent_radial_distribution": 0.9449916394793866,
+  "overall_score": 0.6888049142222793
 }

NequIP-t1x_int/score.json

@@ -1,7 +1,6 @@
 {
   "noncovalent_interactions": 0.4416275867529178,
-  "overall_score": 0.355898695672197,
   "reactivity": 0.40196719593587016,
-  "nudged_elastic_band": 0.58,
-  "water_radial_distribution": 0.0
+  "water_radial_distribution": 0.0,
+  "overall_score": 0.064891906360676
 }

UMA-small_ext/score.json

@@ -1,16 +1,16 @@
 {
   "reference_geometry_stability": 0.949729414232986,
   "water_radial_distribution": 1.0,
-  "overall_score": 0.7988203441745625,
   "conformer_selection": 0.5789666490163515,
   "dihedral_scan": 0.7098767345652868,
   "tautomers": 0.23048425440108117,
   "reactivity": 0.8659739136549106,
-  "sampling": 0.7503262152862119,
+  "sampling": 0.7019829858354867,
   "folding_stability": 0.5286821852023141,
   "stability": 1.0,
   "solvent_radial_distribution": 0.9512100306149219,
   "ring_planarity": 0.9780493812156213,
   "bond_length_distribution": 1.0,
-  "noncovalent_interactions": 0.8413656960796265
+  "noncovalent_interactions": 0.8413656960796265,
+  "overall_score": 0.7951016342168142
 }

ViSNet-SPICE2-t1x_int/score.json

@@ -1,7 +1,6 @@
 {
   "reference_geometry_stability": 0.9303801234872899,
   "water_radial_distribution": 1.0,
-  "overall_score": 0.6942883335801064,
   "bond_length_distribution": 1.0,
   "conformer_selection": 0.3971067453579381,
   "dihedral_scan": 0.7042945583431076,
@@ -12,6 +11,6 @@
   "solvent_radial_distribution": 0.8980191035932198,
   "stability": 0.750625,
   "tautomers": 0.0928108147552023,
-  "nudged_elastic_band": 0.58,
-  "sampling": 0.7637749073517989
+  "sampling": 0.685379509422757,
+  "overall_score": 0.6970493286301882
 }

ViSNet-SPICE2_int/score.json

@@ -5,13 +5,12 @@
   "folding_stability": 0.5301666459052736,
   "reactivity": 0.24575411836844563,
   "ring_planarity": 1.0,
-  "sampling": 0.8333333333333333,
+  "sampling": 0.7649499054833949,
   "reference_geometry_stability": 0.9562680738197924,
   "solvent_radial_distribution": 0.9366513166070168,
   "stability": 1.0,
   "tautomers": 0.1063542815425186,
   "water_radial_distribution": 0.9948542480547355,
-  "overall_score": 0.6675558659166078,
   "noncovalent_interactions": 0.7362828393257764,
-  "nudged_elastic_band": 0.1
+  "overall_score": 0.7059537457678898
 }

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
 }