chrbrunk commited on Sep 22, 2025

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aacd3da

1 Parent(s): 294c128

add two new models for display in the beta testing public leaderboard

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mace_large_organics_int/bond_length_distribution/result.json +0 -0
mace_large_organics_int/conformer_selection/result.json +346 -0
mace_large_organics_int/dihedral_scan/result.json +0 -0
mace_large_organics_int/folding_stability/result.json +0 -0
mace_large_organics_int/noncovalent_interactions/result.json +0 -0
mace_large_organics_int/reactivity/result.json +0 -0
mace_large_organics_int/ring_planarity/result.json +0 -0
mace_large_organics_int/sampling/result.json +135 -0
mace_large_organics_int/scaling/result.json +124 -0
mace_large_organics_int/score.json +16 -0
mace_large_organics_int/small_molecule_minimization/result.json +252 -0
{visnet_organics_01_ext → mace_large_organics_int}/solvent_radial_distribution/result.json +1578 -1577
{visnet_organics_01_ext → mace_large_organics_int}/stability/result.json +22 -4
mace_large_organics_int/tautomers/result.json +0 -0
{nequip_organics_01_int → mace_large_organics_int}/water_radial_distribution/result.json +1765 -1765
nequip_organics_01_int/bond_length_distribution/result.json +0 -38
nequip_organics_01_int/conformer_selection/result.json +0 -120
nequip_organics_01_int/dihedral_scan/result.json +0 -182
nequip_organics_01_int/folding_stability/result.json +0 -35
nequip_organics_01_int/noncovalent_interactions/result.json +0 -112
nequip_organics_01_int/reactivity/result.json +0 -25
nequip_organics_01_int/ring_planarity/result.json +0 -38
nequip_organics_01_int/sampling/result.json +0 -81
nequip_organics_01_int/scaling/result.json +0 -25
nequip_organics_01_int/score.json +0 -15
nequip_organics_01_int/small_molecule_minimization/result.json +0 -40
nequip_organics_01_int/tautomers/result.json +0 -19
nequip_organics_ext/bond_length_distribution/result.json +0 -0
nequip_organics_ext/conformer_selection/result.json +346 -0
nequip_organics_ext/dihedral_scan/result.json +0 -0
nequip_organics_ext/folding_stability/result.json +0 -0
nequip_organics_ext/noncovalent_interactions/result.json +0 -0
nequip_organics_ext/reactivity/result.json +0 -0
nequip_organics_ext/ring_planarity/result.json +0 -0
nequip_organics_ext/scaling/result.json +124 -0
nequip_organics_ext/score.json +7 -0
nequip_organics_ext/small_molecule_minimization/result.json +252 -0
{nequip_organics_01_int → nequip_organics_ext}/solvent_radial_distribution/result.json +1573 -1572
{nequip_organics_01_int → nequip_organics_ext}/stability/result.json +22 -4
nequip_organics_ext/tautomers/result.json +0 -0
{visnet_organics_01_ext → nequip_organics_ext}/water_radial_distribution/result.json +1768 -1768
visnet_organics_01_ext/bond_length_distribution/result.json +0 -38
visnet_organics_01_ext/conformer_selection/result.json +0 -120
visnet_organics_01_ext/dihedral_scan/result.json +0 -182
visnet_organics_01_ext/folding_stability/result.json +0 -35
visnet_organics_01_ext/noncovalent_interactions/result.json +0 -112
visnet_organics_01_ext/reactivity/model_output.zip +0 -3
visnet_organics_01_ext/reactivity/result.json +0 -25
visnet_organics_01_ext/ring_planarity/result.json +0 -38
visnet_organics_01_ext/sampling/result.json +0 -81

mace_large_organics_int/bond_length_distribution/result.json ADDED Viewed

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mace_large_organics_int/conformer_selection/result.json ADDED Viewed

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mace_large_organics_int/dihedral_scan/result.json ADDED Viewed

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mace_large_organics_int/folding_stability/result.json ADDED Viewed

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mace_large_organics_int/noncovalent_interactions/result.json ADDED Viewed

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mace_large_organics_int/reactivity/result.json ADDED Viewed

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mace_large_organics_int/ring_planarity/result.json ADDED Viewed

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mace_large_organics_int/sampling/result.json ADDED Viewed

	@@ -0,0 +1,135 @@

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mace_large_organics_int/scaling/result.json ADDED Viewed

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+      "first_solvent_peak": 5.821456432342529,
+      "peak_deviation": 0.07854356765747106,
+      "score": 0.9608495794554957
     }
   ],
+  "avg_peak_deviation": 0.07854356765747106
 }

{visnet_organics_01_ext → mace_large_organics_int}/stability/result.json RENAMED Viewed

@@ -4,8 +4,8 @@
     {
       "structure_name": "1JRS_Leupeptin",
       "description": "Leupeptin inhibitor (71 atoms)",
-      "num_frames": 10,
-      "num_steps": 10,
       "exploded_frame": -1,
       "drift_frame": -1,
       "score": 1.0
@@ -13,8 +13,26 @@
     {
       "structure_name": "Chignolin",
       "description": "Chignolin peptide (138 atoms)",
-      "num_frames": 10,
-      "num_steps": 10,
       "exploded_frame": -1,
       "drift_frame": -1,
       "score": 1.0

     {
       "structure_name": "1JRS_Leupeptin",
       "description": "Leupeptin inhibitor (71 atoms)",
+      "num_frames": 1000,
+      "num_steps": 100000,
       "exploded_frame": -1,
       "drift_frame": -1,
       "score": 1.0
     {
       "structure_name": "Chignolin",
       "description": "Chignolin peptide (138 atoms)",
+      "num_frames": 1000,
+      "num_steps": 100000,
+      "exploded_frame": -1,
+      "drift_frame": -1,
+      "score": 1.0
+    },
+    {
+      "structure_name": "RNA fragment",
+      "description": "RNA fragment (168 atoms)",
+      "num_frames": 1000,
+      "num_steps": 100000,
+      "exploded_frame": -1,
+      "drift_frame": -1,
+      "score": 1.0
+    },
+    {
+      "structure_name": "5KGZ",
+      "description": "Protein structure (634 atoms)",
+      "num_frames": 1000,
+      "num_steps": 100000,
       "exploded_frame": -1,
       "drift_frame": -1,
       "score": 1.0

mace_large_organics_int/tautomers/result.json ADDED Viewed

The diff for this file is too large to render. See raw diff

{nequip_organics_01_int → mace_large_organics_int}/water_radial_distribution/result.json RENAMED Viewed

@@ -1,5 +1,5 @@
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nequip_organics_01_int/reactivity/result.json DELETED Viewed

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nequip_organics_01_int/ring_planarity/result.json DELETED Viewed

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nequip_organics_01_int/sampling/result.json DELETED Viewed

@@ -1,81 +0,0 @@
-{
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nequip_organics_01_int/scaling/result.json DELETED Viewed

@@ -1,25 +0,0 @@
-{
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nequip_organics_01_int/score.json DELETED Viewed

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nequip_organics_01_int/small_molecule_minimization/result.json DELETED Viewed

@@ -1,40 +0,0 @@
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nequip_organics_01_int/tautomers/result.json DELETED Viewed

@@ -1,19 +0,0 @@
-{
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nequip_organics_ext/bond_length_distribution/result.json ADDED Viewed

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nequip_organics_ext/conformer_selection/result.json ADDED Viewed

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nequip_organics_ext/dihedral_scan/result.json ADDED Viewed

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nequip_organics_ext/folding_stability/result.json ADDED Viewed

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nequip_organics_ext/noncovalent_interactions/result.json ADDED Viewed

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nequip_organics_ext/reactivity/result.json ADDED Viewed

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nequip_organics_ext/ring_planarity/result.json ADDED Viewed

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nequip_organics_ext/scaling/result.json ADDED Viewed

	@@ -0,0 +1,124 @@

+{
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nequip_organics_ext/score.json ADDED Viewed

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 }

{nequip_organics_01_int → nequip_organics_ext}/stability/result.json RENAMED Viewed

@@ -4,8 +4,8 @@
     {
       "structure_name": "1JRS_Leupeptin",
       "description": "Leupeptin inhibitor (71 atoms)",
-      "num_frames": 10,
-      "num_steps": 10,
       "exploded_frame": -1,
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@@ -13,8 +13,26 @@
     {
       "structure_name": "Chignolin",
       "description": "Chignolin peptide (138 atoms)",
-      "num_frames": 10,
-      "num_steps": 10,
       "exploded_frame": -1,
       "drift_frame": -1,
       "score": 1.0

     {
       "structure_name": "1JRS_Leupeptin",
       "description": "Leupeptin inhibitor (71 atoms)",
+      "num_frames": 1000,
+      "num_steps": 100000,
       "exploded_frame": -1,
       "drift_frame": -1,
       "score": 1.0
     {
       "structure_name": "Chignolin",
       "description": "Chignolin peptide (138 atoms)",
+      "num_frames": 1000,
+      "num_steps": 100000,
+      "exploded_frame": -1,
+      "drift_frame": -1,
+      "score": 1.0
+    },
+    {
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+      "description": "RNA fragment (168 atoms)",
+      "num_frames": 1000,
+      "num_steps": 100000,
+      "exploded_frame": -1,
+      "drift_frame": -1,
+      "score": 1.0
+    },
+    {
+      "structure_name": "5KGZ",
+      "description": "Protein structure (634 atoms)",
+      "num_frames": 1000,
+      "num_steps": 100000,
       "exploded_frame": -1,
       "drift_frame": -1,
       "score": 1.0

nequip_organics_ext/tautomers/result.json ADDED Viewed

The diff for this file is too large to render. See raw diff

{visnet_organics_01_ext → nequip_organics_ext}/water_radial_distribution/result.json RENAMED Viewed

@@ -1,5 +1,5 @@
 {
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-    "LEU": 1.0
-  },
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-    "ALA": 0.0
-  },
-  "outliers_ratio_sidechain_dihedrals": {
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-    "GLU": 0.0,
-    "LEU": 0.0
-  }
-}