diff --git a/Lecture2.ipynb b/Lecture2.ipynb index 68211d9..9dd06ad 100644 --- a/Lecture2.ipynb +++ b/Lecture2.ipynb @@ -136,7 +136,8 @@ "text": [ "Found: 243 structures\n", "\n", - "{'POSCAR': 'Cr12 Fe10 Ni8\\n'\n", + "{'DFT_dH': 0.103503167,\n", + " 'POSCAR': 'Cr12 Fe10 Ni8\\n'\n", " '1.0\\n'\n", " ' 8.5470480000000002 0.0000000000000000 0.0000000000000000\\n'\n", " ' 0.0000000000000000 8.5470480000000002 0.0000000000000000\\n'\n", @@ -204,6 +205,11 @@ " 'Cr\\n'\n", " ' 0.8999100000000000 0.1000900000000000 0.5000000000000000 '\n", " 'Cr\\n',\n", + " 'SIPFENN_Krajewski2020_NN20': 0.11787861585617065,\n", + " 'SIPFENN_Krajewski2020_NN24': 0.11623802781105042,\n", + " 'SIPFENN_Krajewski2020_NN9': 0.15312528610229492,\n", + " 'TSNE_2D_X': 22.739927291870117,\n", + " 'TSNE_2D_Y': 63.28989028930664,\n", " '_id': ObjectId('65d8e6c27b135dbd67eacbe6'),\n", " 'autor': 'Happy Student',\n", " 'averageElectronegativity': 1.7833333333333334,\n", @@ -527,7 +533,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "100%|██████████| 4/4 [00:46<00:00, 11.70s/it]\n" + "100%|██████████| 4/4 [00:52<00:00, 13.09s/it]\n" ] }, { @@ -577,7 +583,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "100%|██████████| 6/6 [00:00<00:00, 158.15it/s]\n" + "100%|██████████| 6/6 [00:00<00:00, 146.28it/s]\n" ] }, { @@ -593,7 +599,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "100%|██████████| 6/6 [00:08<00:00, 1.47s/it]\n" + "100%|██████████| 6/6 [00:09<00:00, 1.55s/it]\n" ] }, { @@ -602,11 +608,11 @@ "text": [ "Done!\n", "Making predictions...\n", - "Prediction rate: 5.5 pred/s\n", + "Prediction rate: 5.8 pred/s\n", "Obtained 6 predictions from: SIPFENN_Krajewski2020_NN9\n", - "Prediction rate: 22.5 pred/s\n", + "Prediction rate: 23.4 pred/s\n", "Obtained 6 predictions from: SIPFENN_Krajewski2020_NN20\n", - "Prediction rate: 388.7 pred/s\n", + "Prediction rate: 296.6 pred/s\n", "Obtained 6 predictions from: SIPFENN_Krajewski2020_NN24\n", "Done!\n" ] @@ -776,7 +782,7 @@ { "data": { "application/vnd.jupyter.widget-view+json": { - "model_id": "ca816de6e5ba4d278081cb26b103e965", + "model_id": "04833028f6334ba6b28986a735d41473", "version_major": 2, "version_minor": 0 }, @@ -793,11 +799,11 @@ "text": [ "Done!\n", "Making predictions...\n", - "Prediction rate: 253.7 pred/s\n", + "Prediction rate: 247.6 pred/s\n", "Obtained 243 predictions from: SIPFENN_Krajewski2020_NN9\n", - "Prediction rate: 249.3 pred/s\n", + "Prediction rate: 252.5 pred/s\n", "Obtained 243 predictions from: SIPFENN_Krajewski2020_NN20\n", - "Prediction rate: 2144.0 pred/s\n", + "Prediction rate: 2236.9 pred/s\n", "Obtained 243 predictions from: SIPFENN_Krajewski2020_NN24\n" ] } @@ -2984,9 +2990,9 @@ } }, "text/html": [ - "