Upload 15 files
Browse files- nequip_organics_01_int/bond_length_distribution/result.json +38 -0
- nequip_organics_01_int/conformer_selection/result.json +120 -0
- nequip_organics_01_int/dihedral_scan/result.json +182 -0
- nequip_organics_01_int/folding_stability/result.json +35 -0
- nequip_organics_01_int/noncovalent_interactions/result.json +112 -0
- nequip_organics_01_int/reactivity/result.json +25 -0
- nequip_organics_01_int/ring_planarity/result.json +38 -0
- nequip_organics_01_int/sampling/result.json +81 -0
- nequip_organics_01_int/scaling/result.json +25 -0
- nequip_organics_01_int/score.json +15 -0
- nequip_organics_01_int/small_molecule_minimization/result.json +40 -0
- nequip_organics_01_int/solvent_radial_distribution/result.json +0 -0
- nequip_organics_01_int/stability/result.json +23 -0
- nequip_organics_01_int/tautomers/result.json +19 -0
- nequip_organics_01_int/water_radial_distribution/result.json +4009 -0
nequip_organics_01_int/bond_length_distribution/result.json
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nequip_organics_01_int/conformer_selection/result.json
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nequip_organics_01_int/dihedral_scan/result.json
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nequip_organics_01_int/folding_stability/result.json
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nequip_organics_01_int/noncovalent_interactions/result.json
ADDED
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@@ -0,0 +1,112 @@
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|
nequip_organics_01_int/reactivity/result.json
ADDED
|
@@ -0,0 +1,25 @@
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| 25 |
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|
nequip_organics_01_int/ring_planarity/result.json
ADDED
|
@@ -0,0 +1,38 @@
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
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{
|
| 2 |
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"score": 1.0,
|
| 3 |
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|
| 4 |
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{
|
| 5 |
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|
| 6 |
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|
| 7 |
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|
| 8 |
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| 15 |
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| 16 |
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| 17 |
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| 18 |
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|
| 19 |
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},
|
| 20 |
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{
|
| 21 |
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"molecule_name": "furan",
|
| 22 |
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|
| 23 |
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|
| 24 |
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| 25 |
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| 26 |
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| 27 |
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| 29 |
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| 31 |
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| 33 |
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| 34 |
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| 35 |
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| 36 |
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],
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| 37 |
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"mae_deviation": 0.01272781782590755
|
| 38 |
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|
nequip_organics_01_int/sampling/result.json
ADDED
|
@@ -0,0 +1,81 @@
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|
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|
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|
|
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|
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|
|
|
|
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|
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|
| 1 |
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| 2 |
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| 3 |
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| 4 |
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| 5 |
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| 6 |
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| 7 |
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| 10 |
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| 11 |
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| 13 |
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| 14 |
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| 15 |
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| 16 |
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| 17 |
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| 18 |
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| 19 |
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| 20 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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|
| 27 |
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| 28 |
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| 29 |
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| 30 |
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|
| 31 |
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|
| 32 |
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|
| 33 |
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| 34 |
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| 35 |
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| 36 |
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| 37 |
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| 38 |
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|
| 39 |
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| 40 |
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| 41 |
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|
| 42 |
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|
| 44 |
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| 53 |
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| 54 |
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| 55 |
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| 56 |
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| 57 |
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| 58 |
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| 59 |
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| 63 |
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| 64 |
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| 65 |
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| 66 |
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|
| 67 |
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| 68 |
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|
| 69 |
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| 70 |
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| 71 |
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| 72 |
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|
| 73 |
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|
| 74 |
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|
| 75 |
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| 76 |
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|
| 77 |
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|
| 78 |
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|
| 79 |
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|
| 80 |
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}
|
| 81 |
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}
|
nequip_organics_01_int/scaling/result.json
ADDED
|
@@ -0,0 +1,25 @@
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|
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|
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|
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|
|
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|
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|
|
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|
|
| 1 |
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{
|
| 2 |
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"score": null,
|
| 3 |
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"structure_names": [
|
| 4 |
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"71_1jrs_leupeptin",
|
| 5 |
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"121_1ay3"
|
| 6 |
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],
|
| 7 |
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"structures": [
|
| 8 |
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{
|
| 9 |
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"structure_name": "71_1jrs_leupeptin",
|
| 10 |
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"num_atoms": 71,
|
| 11 |
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|
| 12 |
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|
| 13 |
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|
| 14 |
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| 15 |
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},
|
| 16 |
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{
|
| 17 |
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"structure_name": "121_1ay3",
|
| 18 |
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"num_atoms": 121,
|
| 19 |
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|
| 20 |
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|
| 21 |
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| 22 |
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| 23 |
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}
|
| 24 |
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]
|
| 25 |
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|
nequip_organics_01_int/score.json
ADDED
|
@@ -0,0 +1,15 @@
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|
| 1 |
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{
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| 2 |
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| 3 |
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| 4 |
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| 5 |
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| 6 |
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| 7 |
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| 8 |
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| 11 |
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| 12 |
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| 13 |
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| 14 |
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"Overall scores": 0.705831297569363
|
| 15 |
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|
nequip_organics_01_int/small_molecule_minimization/result.json
ADDED
|
@@ -0,0 +1,40 @@
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|
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|
| 1 |
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{
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| 2 |
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| 3 |
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| 4 |
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| 5 |
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| 6 |
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| 7 |
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| 11 |
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| 12 |
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| 13 |
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|
| 14 |
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|
| 15 |
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| 16 |
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| 17 |
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|
| 18 |
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|
| 19 |
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|
| 20 |
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},
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| 21 |
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|
| 22 |
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| 23 |
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|
| 24 |
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|
| 25 |
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| 26 |
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|
| 27 |
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|
| 28 |
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| 29 |
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},
|
| 30 |
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|
| 31 |
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|
| 32 |
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|
| 33 |
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|
| 34 |
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],
|
| 35 |
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|
| 36 |
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|
| 37 |
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|
| 38 |
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},
|
| 39 |
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"avg_rmsd": 0.0008101503135549137
|
| 40 |
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|
nequip_organics_01_int/solvent_radial_distribution/result.json
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
nequip_organics_01_int/stability/result.json
ADDED
|
@@ -0,0 +1,23 @@
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|
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|
| 1 |
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{
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| 2 |
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"score": 1.0,
|
| 3 |
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"structure_results": [
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| 4 |
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{
|
| 5 |
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"structure_name": "1JRS_Leupeptin",
|
| 6 |
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"description": "Leupeptin inhibitor (71 atoms)",
|
| 7 |
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|
| 8 |
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"num_steps": 10,
|
| 9 |
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|
| 10 |
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|
| 11 |
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"score": 1.0
|
| 12 |
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},
|
| 13 |
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{
|
| 14 |
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"structure_name": "Chignolin",
|
| 15 |
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"description": "Chignolin peptide (138 atoms)",
|
| 16 |
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|
| 17 |
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"num_steps": 10,
|
| 18 |
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"exploded_frame": -1,
|
| 19 |
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"drift_frame": -1,
|
| 20 |
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"score": 1.0
|
| 21 |
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}
|
| 22 |
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]
|
| 23 |
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}
|
nequip_organics_01_int/tautomers/result.json
ADDED
|
@@ -0,0 +1,19 @@
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|
| 1 |
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{
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| 2 |
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"score": 0.005093856579936507,
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| 3 |
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"molecules": [
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| 4 |
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{
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| 5 |
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"structure_id": "1069",
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| 6 |
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| 7 |
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| 8 |
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| 9 |
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},
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| 10 |
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{
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| 11 |
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| 12 |
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| 13 |
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| 14 |
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| 15 |
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| 16 |
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],
|
| 17 |
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|
| 18 |
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"rmse": 0.3498916429146827
|
| 19 |
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}
|
nequip_organics_01_int/water_radial_distribution/result.json
ADDED
|
@@ -0,0 +1,4009 @@
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