Add MACE-SPICE2 results
#10
by lcolonn - opened
- MACE-SPICE2_int/bond_length_distribution/result.json +0 -0
- MACE-SPICE2_int/conformer_selection/result.json +0 -0
- MACE-SPICE2_int/dihedral_scan/result.json +0 -0
- MACE-SPICE2_int/folding_stability/result.json +1 -0
- MACE-SPICE2_int/inference_speed/result.json +735 -0
- MACE-SPICE2_int/noncovalent_interactions/result.json +0 -0
- MACE-SPICE2_int/nudged_elastic_band/result.json +507 -0
- MACE-SPICE2_int/nve_energy_conservation/result.json +0 -0
- MACE-SPICE2_int/reactivity/result.json +0 -0
- MACE-SPICE2_int/reference_geometry_stability/result.json +241 -0
- MACE-SPICE2_int/ring_planarity/result.json +0 -0
- MACE-SPICE2_int/sampling/result.json +1 -0
- MACE-SPICE2_int/score.json +21 -0
- MACE-SPICE2_int/solvent_density/result.json +3042 -0
- MACE-SPICE2_int/solvent_radial_distribution/result.json +0 -0
- MACE-SPICE2_int/stability/result.json +86 -0
- MACE-SPICE2_int/tautomers/result.json +0 -0
- MACE-SPICE2_int/water_density/result.json +1009 -0
- MACE-SPICE2_int/water_radial_distribution/result.json +4016 -0
MACE-SPICE2_int/bond_length_distribution/result.json
ADDED
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MACE-SPICE2_int/conformer_selection/result.json
ADDED
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MACE-SPICE2_int/dihedral_scan/result.json
ADDED
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MACE-SPICE2_int/folding_stability/result.json
ADDED
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{"molecules": [], "failed": true, "score": 0.0}
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MACE-SPICE2_int/inference_speed/result.json
ADDED
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@@ -0,0 +1,735 @@
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| 1 |
+
{
|
| 2 |
+
"failed": false,
|
| 3 |
+
"score": 0.2619981318352049,
|
| 4 |
+
"structure_names": [
|
| 5 |
+
"71_1jrs_leupeptin",
|
| 6 |
+
"121_1ay3",
|
| 7 |
+
"138_1uao_chignolin",
|
| 8 |
+
"168_1p79_RNA",
|
| 9 |
+
"634_5kgz",
|
| 10 |
+
"1061_7ci3",
|
| 11 |
+
"1432_1ab7",
|
| 12 |
+
"1818_1bip",
|
| 13 |
+
"2301_1a5e",
|
| 14 |
+
"2803_1a7m",
|
| 15 |
+
"3346_2bqv",
|
| 16 |
+
"5990_1j7h_atoms_removed",
|
| 17 |
+
"6713_1vsq"
|
| 18 |
+
],
|
| 19 |
+
"structures": [
|
| 20 |
+
{
|
| 21 |
+
"structure_name": "71_1jrs_leupeptin",
|
| 22 |
+
"num_atoms": 71,
|
| 23 |
+
"num_steps": 1000,
|
| 24 |
+
"num_episodes": 5,
|
| 25 |
+
"timestep_fs": 1.0,
|
| 26 |
+
"average_forward_time": 0.0026847135006391907,
|
| 27 |
+
"forward_times": [
|
| 28 |
+
0.002522412993130274,
|
| 29 |
+
0.002600314997835085,
|
| 30 |
+
0.0026063039986183867,
|
| 31 |
+
0.0026504910056246445,
|
| 32 |
+
0.0026505460118642077,
|
| 33 |
+
0.002660904996446334,
|
| 34 |
+
0.002661766004166566,
|
| 35 |
+
0.0026660110015654936,
|
| 36 |
+
0.002668386005098,
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MACE-SPICE2_int/reactivity/result.json
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MACE-SPICE2_int/ring_planarity/result.json
ADDED
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The diff for this file is too large to render.
See raw diff
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MACE-SPICE2_int/sampling/result.json
ADDED
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@@ -0,0 +1 @@
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| 1 |
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{"systems": [], "exploded_systems": [], "failed": true, "score": 0.0}
|
MACE-SPICE2_int/score.json
ADDED
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@@ -0,0 +1,21 @@
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| 1 |
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{
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| 20 |
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"overall_score": 0.6267935362048346
|
| 21 |
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}
|
MACE-SPICE2_int/solvent_density/result.json
ADDED
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@@ -0,0 +1,3042 @@
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|
| 1 |
+
{
|
| 2 |
+
"failed": false,
|
| 3 |
+
"score": 0.5020450986979526,
|
| 4 |
+
"structure_names": [
|
| 5 |
+
"CCl4",
|
| 6 |
+
"methanol",
|
| 7 |
+
"acetonitrile"
|
| 8 |
+
],
|
| 9 |
+
"structures": [
|
| 10 |
+
{
|
| 11 |
+
"structure_name": "CCl4",
|
| 12 |
+
"densities": [
|
| 13 |
+
1.579817295074463,
|
| 14 |
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1.4906727075576782,
|
| 15 |
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1.42123544216156,
|
| 16 |
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|
| 17 |
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1.2928661108016968,
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| 18 |
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1.2543059587478638,
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| 19 |
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1.214181661605835,
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| 20 |
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1.1943570375442505,
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| 21 |
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1.134700894355774,
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| 22 |
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1.0860124826431274,
|
| 23 |
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1.0709271430969238,
|
| 24 |
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1.012976884841919,
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| 25 |
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0.9597946405410767,
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| 26 |
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| 27 |
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0.8826169967651367,
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| 28 |
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0.8561265468597412,
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| 29 |
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0.8240174651145935,
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| 30 |
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0.7755967378616333,
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| 31 |
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0.7736079692840576,
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| 32 |
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0.754949152469635,
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| 33 |
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0.7144894599914551,
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| 34 |
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0.6785557866096497,
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| 35 |
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0.6746566295623779,
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| 36 |
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0.634205162525177,
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| 37 |
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0.555105447769165,
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| 39 |
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0.5570642948150635,
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| 40 |
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0.5124750733375549,
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| 41 |
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0.48821040987968445,
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| 42 |
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0.4518427550792694,
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| 43 |
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0.42318427562713623,
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| 44 |
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0.3844870626926422,
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| 45 |
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0.34433287382125854,
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| 46 |
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0.32284021377563477,
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| 47 |
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0.2976531386375427,
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| 48 |
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0.2796546220779419,
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| 49 |
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0.25692224502563477,
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| 50 |
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0.23781223595142365,
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| 51 |
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0.22382859885692596,
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| 52 |
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0.21104933321475983,
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| 53 |
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0.1965252012014389,
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| 54 |
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0.1843600869178772,
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| 55 |
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0.17058789730072021,
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| 56 |
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0.1520504653453827,
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| 57 |
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0.1423763483762741,
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| 58 |
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0.13659556210041046,
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| 59 |
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0.12897998094558716,
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| 60 |
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0.11654429882764816,
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| 61 |
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0.11122170835733414,
|
| 62 |
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0.10510723292827606,
|
| 63 |
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0.10239220410585403,
|
| 64 |
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0.09507264941930771,
|
| 65 |
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0.09148867428302765,
|
| 66 |
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0.0826336145401001,
|
| 67 |
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0.07531056553125381,
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| 68 |
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0.07206740975379944,
|
| 69 |
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0.06994779407978058,
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| 70 |
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0.06658435612916946,
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| 71 |
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0.06083863973617554,
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| 72 |
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0.05834774300456047,
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| 73 |
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0.05776815116405487,
|
| 74 |
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0.053827255964279175,
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MACE-SPICE2_int/solvent_radial_distribution/result.json
ADDED
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The diff for this file is too large to render.
See raw diff
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|
|
MACE-SPICE2_int/stability/result.json
ADDED
|
@@ -0,0 +1,86 @@
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| 6 |
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| 35 |
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| 36 |
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|
| 37 |
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| 38 |
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{
|
| 46 |
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| 47 |
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| 48 |
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|
| 65 |
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|
| 66 |
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|
| 67 |
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|
| 68 |
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},
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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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| 82 |
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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-SPICE2_int/tautomers/result.json
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
MACE-SPICE2_int/water_density/result.json
ADDED
|
@@ -0,0 +1,1009 @@
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| 1008 |
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"reference_density": 0.997773
|
| 1009 |
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}
|
MACE-SPICE2_int/water_radial_distribution/result.json
ADDED
|
@@ -0,0 +1,4016 @@
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| 1 |
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{
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18.81,
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18.829999999999995,
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18.93,
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18.949999999999996,
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18.959999999999997,
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18.97,
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}
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