Add MACE-Polar results
#9
by lcolonn - opened
- MACE-POLAR_ext/bond_length_distribution/result.json +0 -0
- MACE-POLAR_ext/conformer_selection/result.json +0 -0
- MACE-POLAR_ext/dihedral_scan/result.json +0 -0
- MACE-POLAR_ext/folding_stability/result.json +375 -0
- MACE-POLAR_ext/inference_speed/result.json +519 -0
- MACE-POLAR_ext/noncovalent_interactions/result.json +0 -0
- MACE-POLAR_ext/nudged_elastic_band/result.json +507 -0
- MACE-POLAR_ext/nve_energy_conservation/result.json +0 -0
- MACE-POLAR_ext/reactivity/result.json +0 -0
- MACE-POLAR_ext/reference_geometry_stability/result.json +241 -0
- MACE-POLAR_ext/ring_planarity/result.json +0 -0
- MACE-POLAR_ext/sampling/result.json +358 -0
- MACE-POLAR_ext/score.json +21 -0
- MACE-POLAR_ext/solvent_density/result.json +3045 -0
- MACE-POLAR_ext/solvent_radial_distribution/result.json +0 -0
- MACE-POLAR_ext/stability/result.json +86 -0
- MACE-POLAR_ext/tautomers/result.json +0 -0
- MACE-POLAR_ext/water_density/result.json +1010 -0
- MACE-POLAR_ext/water_radial_distribution/result.json +4016 -0
MACE-POLAR_ext/bond_length_distribution/result.json
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MACE-POLAR_ext/conformer_selection/result.json
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MACE-POLAR_ext/dihedral_scan/result.json
ADDED
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MACE-POLAR_ext/folding_stability/result.json
ADDED
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| 1 |
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{
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| 2 |
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"failed": false,
|
| 3 |
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"score": 0.7572409669410413,
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| 4 |
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"molecules": [
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| 5 |
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{
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"structure_name": "chignolin_1uao_xray",
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MACE-POLAR_ext/inference_speed/result.json
ADDED
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@@ -0,0 +1,519 @@
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MACE-POLAR_ext/noncovalent_interactions/result.json
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
MACE-POLAR_ext/nudged_elastic_band/result.json
ADDED
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@@ -0,0 +1,507 @@
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MACE-POLAR_ext/reference_geometry_stability/result.json
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MACE-POLAR_ext/ring_planarity/result.json
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MACE-POLAR_ext/sampling/result.json
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| 240 |
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|
| 241 |
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|
| 242 |
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| 243 |
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|
| 357 |
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|
| 358 |
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|
MACE-POLAR_ext/score.json
ADDED
|
@@ -0,0 +1,21 @@
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|
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|
| 1 |
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{
|
| 2 |
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"bond_length_distribution": 1.0,
|
| 3 |
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"conformer_selection": 0.945830185823004,
|
| 4 |
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"dihedral_scan": 0.6979314268737351,
|
| 5 |
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"folding_stability": 0.7572409669410413,
|
| 6 |
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"inference_speed": 0.005352031987308806,
|
| 7 |
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"noncovalent_interactions": 0.9760518183246462,
|
| 8 |
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"nudged_elastic_band": 0.49,
|
| 9 |
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"nve_energy_conservation": 1.0,
|
| 10 |
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"reactivity": 0.8410374072297637,
|
| 11 |
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|
| 12 |
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"ring_planarity": 0.994136884139374,
|
| 13 |
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"sampling": 0.7572092756405483,
|
| 14 |
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"solvent_density": 0.4137710176193543,
|
| 15 |
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"solvent_radial_distribution": 0.9630791355930645,
|
| 16 |
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"stability": 1.0,
|
| 17 |
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"tautomers": 0.13713450167563232,
|
| 18 |
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"water_density": 0.6574131024047105,
|
| 19 |
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"water_radial_distribution": 1.0,
|
| 20 |
+
"overall_score": 0.7575659863473435
|
| 21 |
+
}
|
MACE-POLAR_ext/solvent_density/result.json
ADDED
|
@@ -0,0 +1,3045 @@
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|
| 1 |
+
{
|
| 2 |
+
"failed": false,
|
| 3 |
+
"score": 0.4137710176193543,
|
| 4 |
+
"structure_names": [
|
| 5 |
+
"CCl4",
|
| 6 |
+
"methanol",
|
| 7 |
+
"acetonitrile"
|
| 8 |
+
],
|
| 9 |
+
"structures": [
|
| 10 |
+
{
|
| 11 |
+
"structure_name": "CCl4",
|
| 12 |
+
"densities": [
|
| 13 |
+
1.5726563930511475,
|
| 14 |
+
1.5396249294281006,
|
| 15 |
+
1.512581467628479,
|
| 16 |
+
1.5299749374389648,
|
| 17 |
+
1.5242830514907837,
|
| 18 |
+
1.5309816598892212,
|
| 19 |
+
1.547151803970337,
|
| 20 |
+
1.527991533279419,
|
| 21 |
+
1.5752172470092773,
|
| 22 |
+
1.531754493713379,
|
| 23 |
+
1.5225375890731812,
|
| 24 |
+
1.5348080396652222,
|
| 25 |
+
1.5357410907745361,
|
| 26 |
+
1.5270437002182007,
|
| 27 |
+
1.5018553733825684,
|
| 28 |
+
1.5253026485443115,
|
| 29 |
+
1.555163860321045,
|
| 30 |
+
1.556188941001892,
|
| 31 |
+
1.601380705833435,
|
| 32 |
+
1.5011777877807617,
|
| 33 |
+
1.4249122142791748,
|
| 34 |
+
1.4480013847351074,
|
| 35 |
+
1.463796615600586,
|
| 36 |
+
1.4846404790878296,
|
| 37 |
+
1.4557050466537476,
|
| 38 |
+
1.456052303314209,
|
| 39 |
+
1.4828855991363525,
|
| 40 |
+
1.4495434761047363,
|
| 41 |
+
1.4806568622589111,
|
| 42 |
+
1.4775665998458862,
|
| 43 |
+
1.4722764492034912,
|
| 44 |
+
1.4397468566894531,
|
| 45 |
+
1.418392539024353,
|
| 46 |
+
1.3825500011444092,
|
| 47 |
+
1.4053183794021606,
|
| 48 |
+
1.3873134851455688,
|
| 49 |
+
1.3362339735031128,
|
| 50 |
+
1.2995810508728027,
|
| 51 |
+
1.298944115638733,
|
| 52 |
+
1.2640328407287598,
|
| 53 |
+
1.2615830898284912,
|
| 54 |
+
1.2864995002746582,
|
| 55 |
+
1.2590301036834717,
|
| 56 |
+
1.2975029945373535,
|
| 57 |
+
1.2537670135498047,
|
| 58 |
+
1.2107257843017578,
|
| 59 |
+
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MACE-POLAR_ext/solvent_radial_distribution/result.json
ADDED
|
The diff for this file is too large to render.
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|
|
|
MACE-POLAR_ext/stability/result.json
ADDED
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@@ -0,0 +1,86 @@
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| 6 |
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| 7 |
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{
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| 46 |
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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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| 83 |
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| 84 |
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| 85 |
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]
|
| 86 |
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}
|
MACE-POLAR_ext/tautomers/result.json
ADDED
|
The diff for this file is too large to render.
See raw diff
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MACE-POLAR_ext/water_density/result.json
ADDED
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@@ -0,0 +1,1010 @@
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"density_deviation": 0.10365717768859861,
|
| 1009 |
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"reference_density": 0.997773
|
| 1010 |
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}
|
MACE-POLAR_ext/water_radial_distribution/result.json
ADDED
|
@@ -0,0 +1,4016 @@
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| 1 |
+
{
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| 3 |
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| 4 |
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18.599999999999998,
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18.61,
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18.619999999999997,
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18.629999999999995,
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18.639999999999997,
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18.65,
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18.739999999999995,
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18.749999999999996,
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}
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