Add UMA-S results

by lcolonn - opened Sep 10

base: refs/heads/main

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from: refs/pr/8

Discussion Files changed

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Files changed (19) hide show

UMA-small_ext/bond_length_distribution/result.json +0 -0
UMA-small_ext/conformer_selection/result.json +0 -0
UMA-small_ext/dihedral_scan/result.json +0 -0
UMA-small_ext/folding_stability/result.json +267 -0
UMA-small_ext/inference_speed/result.json +633 -0
UMA-small_ext/noncovalent_interactions/result.json +0 -0
UMA-small_ext/nudged_elastic_band/result.json +507 -0
UMA-small_ext/nve_energy_conservation/result.json +0 -0
UMA-small_ext/reactivity/result.json +0 -0
UMA-small_ext/reference_geometry_stability/result.json +241 -0
UMA-small_ext/ring_planarity/result.json +0 -0
UMA-small_ext/sampling/result.json +240 -0
UMA-small_ext/score.json +21 -0
UMA-small_ext/solvent_density/result.json +3045 -0
UMA-small_ext/solvent_radial_distribution/result.json +0 -0
UMA-small_ext/stability/result.json +86 -0
UMA-small_ext/tautomers/result.json +0 -0
UMA-small_ext/water_density/result.json +1010 -0
UMA-small_ext/water_radial_distribution/result.json +4016 -0

UMA-small_ext/bond_length_distribution/result.json ADDED Viewed

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UMA-small_ext/conformer_selection/result.json ADDED Viewed

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UMA-small_ext/dihedral_scan/result.json ADDED Viewed

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UMA-small_ext/folding_stability/result.json ADDED Viewed

	@@ -0,0 +1,267 @@

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UMA-small_ext/inference_speed/result.json ADDED Viewed

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UMA-small_ext/score.json ADDED Viewed

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UMA-small_ext/solvent_density/result.json ADDED Viewed

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UMA-small_ext/solvent_radial_distribution/result.json ADDED Viewed

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

UMA-small_ext/stability/result.json ADDED Viewed

	@@ -0,0 +1,86 @@

+{
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+    },
+    {
+      "structure_name": "Peptide_HCNO",
+      "description": "Neurotensin in vacuum (PDB: 2LNF)",
+      "num_frames": 1001,
+      "num_steps": 100000,
+      "exploded_frame": -1,
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+      "score": 1.0
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+    {
+      "structure_name": "Peptide_cys",
+      "description": "Cyclic peptide with cysteines in vacuum (Oxytocin; PDB: 7OFG)",
+      "num_frames": 1001,
+      "num_steps": 100000,
+      "exploded_frame": -1,
+      "drift_frame": -1,
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+    },
+    {
+      "structure_name": "Protein",
+      "description": "Protein structure in vacuum (PDB: 1A7M)",
+      "num_frames": 1001,
+      "num_steps": 100000,
+      "exploded_frame": -1,
+      "drift_frame": -1,
+      "failed": false,
+      "score": 1.0
+    },
+    {
+      "structure_name": "Peptide_solvated",
+      "description": "Solvated Oxytocin (PDB: 7OFG)",
+      "num_frames": 1001,
+      "num_steps": 100000,
+      "exploded_frame": -1,
+      "drift_frame": -1,
+      "failed": false,
+      "score": 1.0
+    },
+    {
+      "structure_name": "Peptide_solvated_ions",
+      "description": "Solvated Neurotensin with counter-ions (PDB: 2LNF)",
+      "num_frames": 1001,
+      "num_steps": 100000,
+      "exploded_frame": -1,
+      "drift_frame": -1,
+      "failed": false,
+      "score": 1.0
+    }
+  ]
+}

UMA-small_ext/tautomers/result.json ADDED Viewed

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

UMA-small_ext/water_density/result.json ADDED Viewed

	@@ -0,0 +1,1010 @@

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