We recreate the Pandas dataFrame with the oxidation number fingerprints added in
In [1]:
import pandas as pd
import numpy as np
/usr/local/lib/python2.7/site-packages/matplotlib/font_manager.py:273: UserWarning: Matplotlib is building the font cache using fc-list. This may take a moment.
warnings.warn('Matplotlib is building the font cache using fc-list. This may take a moment.')
In [6]:
Df_old=pd.read_csv("../data/FingerPrint_lt50_old.csv",sep='\t',index_col=0)
In [8]:
finger_new=np.loadtxt("../data/finger_all.npz")
In [9]:
Formulas=Df_old["Formula"].values
In [17]:
Df_new=pd.DataFrame()
In [18]:
Df_new["Formula"]=Formulas
In [19]:
for i in range(1,101):
Df_new["Ones_"+str(i)]=finger_new[:,i-1]
In [20]:
for i in range(1,101):
Df_new["Z_"+str(i)]=finger_new[:,99+i]
In [21]:
for i in range(1,101):
Df_new["Chi_"+str(i)]=finger_new[:,199+i]
In [22]:
for i in range(1,101):
Df_new["Oxi_"+str(i)]=finger_new[:,299+i]
In [23]:
Df_new
Out[23]:
Formula
Ones_1
Ones_2
Ones_3
Ones_4
Ones_5
Ones_6
Ones_7
Ones_8
Ones_9
...
Oxi_91
Oxi_92
Oxi_93
Oxi_94
Oxi_95
Oxi_96
Oxi_97
Oxi_98
Oxi_99
Oxi_100
0
Nb1 Ag1 O3
-1.0
-1.0
-1.0
-1.000000
-1.00000
-1.000000
-1.000000
-1.000000
-1.000000
...
-0.012953
-0.095604
-0.104102
-0.183833
-0.356473
-0.505818
-0.536482
-0.473015
-0.425665
-0.483642
1
Li2 Ag6 O4
-1.0
-1.0
-1.0
-1.000000
-1.00000
-1.000000
-1.000000
-1.000000
-0.999999
...
-0.097331
-0.222620
-0.219186
-0.149412
-0.046637
0.069006
0.131393
0.098103
-0.040059
-0.296037
2
Cs2 Ag2 Cl4
-1.0
-1.0
-1.0
-1.000000
-1.00000
-1.000000
-1.000000
-1.000000
-1.000000
...
0.136590
0.131849
-0.020244
-0.112980
-0.003839
0.224747
0.338938
0.204959
-0.099369
-0.436527
3
Ag2 Hg1 I4
-1.0
-1.0
-1.0
-1.000000
-1.00000
-1.000000
-1.000000
-1.000000
-1.000000
...
-0.055794
-0.147931
-0.240709
-0.256481
-0.141461
0.054555
0.253675
0.414680
0.427099
0.152495
4
Ag2 C2 O6
-1.0
-1.0
-1.0
-0.999999
-0.99997
-0.999462
-0.993801
-0.954192
-0.782973
...
-0.153798
-0.262954
-0.317802
-0.218989
0.012370
0.284588
0.437742
0.290560
-0.120417
-0.541639
5
Rb2 Ag2 O4
-1.0
-1.0
-1.0
-1.000000
-1.00000
-1.000000
-0.999999
-0.999969
-0.999439
...
-0.126014
-0.151045
-0.176561
-0.183332
-0.155479
-0.110153
-0.069901
-0.061919
-0.142277
-0.346338
6
Ag6 P2 O8
-1.0
-1.0
-1.0
-1.000000
-1.00000
-0.999999
-0.999981
-0.999657
-0.996044
...
-0.169199
0.099231
0.335480
0.308759
0.030325
-0.279899
-0.438417
-0.401847
-0.278639
-0.277642
7
Ce2 Ag2 Ge2
-1.0
-1.0
-1.0
-1.000000
-1.00000
-1.000000
-1.000000
-1.000000
-1.000000
...
-0.023732
-0.155857
-0.369350
-0.424951
-0.327968
-0.233897
-0.207799
-0.263972
-0.432293
-0.668665
8
Nd1 Ag2 Ge2
-1.0
-1.0
-1.0
-1.000000
-1.00000
-1.000000
-1.000000
-1.000000
-1.000000
...
0.172294
-0.053699
-0.245109
-0.324073
-0.314369
-0.268851
-0.257147
-0.317114
-0.449078
-0.637355
9
Er2 Ag2 Te4
-1.0
-1.0
-1.0
-1.000000
-1.00000
-1.000000
-1.000000
-1.000000
-1.000000
...
0.094830
0.002429
-0.115164
-0.212334
-0.197557
-0.094967
-0.033555
-0.075462
-0.218271
-0.447309
10
Y2 Ag2 Te4
-1.0
-1.0
-1.0
-1.000000
-1.00000
-1.000000
-1.000000
-1.000000
-1.000000
...
0.092603
0.001394
-0.118347
-0.223863
-0.225185
-0.131741
-0.047274
-0.046585
-0.174492
-0.423866
11
Tb2 Ag2 Te4
-1.0
-1.0
-1.0
-1.000000
-1.00000
-1.000000
-1.000000
-1.000000
-1.000000
...
0.138525
0.094234
-0.048024
-0.193041
-0.205930
-0.099180
-0.008906
-0.028248
-0.185906
-0.453498
12
Dy2 Ag2 Te4
-1.0
-1.0
-1.0
-1.000000
-1.00000
-1.000000
-1.000000
-1.000000
-1.000000
...
0.094509
0.007867
-0.109341
-0.217297
-0.212789
-0.101893
-0.010047
-0.027513
-0.184302
-0.452379
13
Sc1 Ag1 Se2
-1.0
-1.0
-1.0
-1.000000
-1.00000
-1.000000
-1.000000
-1.000000
-1.000000
...
0.125498
-0.016055
-0.092187
-0.209345
-0.353956
-0.414372
-0.324224
-0.200010
-0.208138
-0.374495
14
Mn2 Ag2 O6
-1.0
-1.0
-1.0
-1.000000
-1.00000
-1.000000
-1.000000
-1.000000
-1.000000
...
-0.114088
-0.101304
-0.108318
-0.046128
0.071205
0.125446
0.072578
-0.032203
-0.187471
-0.432527
15
Fe2 Ag2 S4
-1.0
-1.0
-1.0
-1.000000
-1.00000
-1.000000
-1.000000
-1.000000
-0.999999
...
-0.254982
-0.170021
-0.069784
0.007317
0.056390
0.070465
0.032945
-0.099104
-0.322173
-0.568119
16
Ni2 Ag2 O4
-1.0
-1.0
-1.0
-1.000000
-1.00000
-1.000000
-1.000000
-1.000000
-1.000000
...
0.186530
0.044633
-0.087931
-0.137464
-0.062074
0.096136
0.194999
0.117656
-0.124164
-0.438565
17
Cs4 Ag2 F8
-1.0
-1.0
-1.0
-1.000000
-1.00000
-1.000000
-1.000000
-0.999999
-0.999985
...
0.100013
0.047081
-0.133143
-0.275172
-0.282948
-0.194057
-0.070062
0.041748
0.050285
-0.134336
18
Ga2 Ag2 Te4
-1.0
-1.0
-1.0
-1.000000
-1.00000
-1.000000
-1.000000
-1.000000
-1.000000
...
-0.074770
-0.062712
-0.050026
-0.023438
-0.030204
-0.122402
-0.223443
-0.247680
-0.251111
-0.352216
19
Tm1 Ag1 Te2
-1.0
-1.0
-1.0
-1.000000
-1.00000
-1.000000
-1.000000
-1.000000
-1.000000
...
0.265198
0.012877
-0.111363
-0.205344
-0.296251
-0.311701
-0.257816
-0.252592
-0.372598
-0.577296
20
Al2 Ag2 S4
-1.0
-1.0
-1.0
-1.000000
-1.00000
-1.000000
-1.000000
-1.000000
-0.999999
...
-0.130370
-0.116595
-0.056230
0.010212
0.062317
0.082681
0.038625
-0.116340
-0.358743
-0.605354
21
Ho4 Ag4 Se8
-1.0
-1.0
-1.0
-1.000000
-1.00000
-1.000000
-1.000000
-1.000000
-1.000000
...
-0.204248
-0.201571
-0.088921
-0.000822
-0.007427
-0.059149
-0.074430
-0.056947
-0.102452
-0.291289
22
Al2 Ag2 Se4
-1.0
-1.0
-1.0
-1.000000
-1.00000
-1.000000
-1.000000
-1.000000
-0.999999
...
-0.164607
-0.081491
-0.014411
-0.010532
-0.017613
-0.010906
-0.027931
-0.137047
-0.345363
-0.584708
23
In2 Ag2 S4
-1.0
-1.0
-1.0
-1.000000
-1.00000
-1.000000
-1.000000
-1.000000
-1.000000
...
-0.004542
0.028574
-0.004272
-0.041931
-0.074954
-0.165234
-0.272275
-0.290520
-0.256361
-0.326683
24
Ca2 Ag2 Bi2
-1.0
-1.0
-1.0
-1.000000
-1.00000
-1.000000
-1.000000
-1.000000
-1.000000
...
-0.087369
0.024999
-0.001813
-0.160269
-0.312975
-0.326933
-0.220564
-0.163185
-0.293807
-0.563773
25
Al2 Ag2 Te4
-1.0
-1.0
-1.0
-1.000000
-1.00000
-1.000000
-1.000000
-1.000000
-1.000000
...
-0.107602
-0.038037
0.016078
0.031019
-0.012520
-0.129936
-0.232206
-0.241253
-0.232563
-0.337936
26
Ga2 Ag2 S4
-1.0
-1.0
-1.0
-1.000000
-1.00000
-1.000000
-1.000000
-1.000000
-0.999999
...
-0.251949
-0.169724
-0.057423
0.030246
0.064512
0.051837
0.003836
-0.124495
-0.346240
-0.593486
27
In2 Ag2 Se4
-1.0
-1.0
-1.0
-1.000000
-1.00000
-1.000000
-1.000000
-1.000000
-1.000000
...
-0.035379
0.003534
0.003220
0.000678
-0.026999
-0.121383
-0.215214
-0.243725
-0.266523
-0.379033
28
In2 Ag2 Te4
-1.0
-1.0
-1.0
-1.000000
-1.00000
-1.000000
-1.000000
-1.000000
-1.000000
...
-0.009200
0.050787
0.020220
-0.044481
-0.078361
-0.137078
-0.240770
-0.300446
-0.305385
-0.381269
29
Re1 Ag2 Cl6
-1.0
-1.0
-1.0
-1.000000
-1.00000
-1.000000
-1.000000
-1.000000
-0.999999
...
-0.002666
0.019836
-0.054565
-0.148197
-0.169206
-0.120282
-0.058949
-0.052233
-0.161075
-0.387768
...
...
...
...
...
...
...
...
...
...
...
...
...
...
...
...
...
...
...
...
...
...
14692
Mg4 Co4 O8
-1.0
-1.0
-1.0
-1.000000
-1.00000
-1.000000
-1.000000
-1.000000
-1.000000
...
-0.097256
-0.068058
-0.021420
0.048453
0.136835
0.193862
0.152285
0.012963
-0.176445
-0.404339
14693
Zn2 Co8 O18
-1.0
-1.0
-1.0
-1.000000
-1.00000
-1.000000
-1.000000
-0.999992
-0.999851
...
0.062926
0.054848
-0.057137
-0.162832
-0.173926
-0.101826
-0.004000
0.041270
-0.048607
-0.293115
14694
Mg6 Co12 O24
-1.0
-1.0
-1.0
-1.000000
-1.00000
-1.000000
-1.000000
-1.000000
-1.000000
...
-0.060473
-0.081090
-0.108592
-0.058301
0.011560
0.015067
0.059963
0.258327
0.422320
0.256290
14695
Zn2 Co2 F10
-1.0
-1.0
-1.0
-1.000000
-1.00000
-1.000000
-1.000000
-1.000000
-0.999992
...
0.050637
0.083787
0.009666
-0.101601
-0.146408
-0.122981
-0.078594
-0.050743
-0.096283
-0.276821
14696
Mg2 Co2 F10
-1.0
-1.0
-1.0
-1.000000
-1.00000
-1.000000
-1.000000
-1.000000
-0.999999
...
0.046343
0.071876
-0.014348
-0.129703
-0.158497
-0.109785
-0.049819
-0.025685
-0.089202
-0.284873
14697
Zn2 Co3 O8
-1.0
-1.0
-1.0
-1.000000
-1.00000
-1.000000
-1.000000
-1.000000
-1.000000
...
0.099513
0.163087
0.239956
0.332156
0.382593
0.324810
0.157373
-0.063460
-0.297669
-0.534616
14698
Zn4 Co12 O28
-1.0
-1.0
-1.0
-1.000000
-1.00000
-1.000000
-1.000000
-0.999992
-0.999851
...
-0.110496
-0.103449
-0.103314
-0.137976
-0.148136
-0.076191
0.053100
0.158419
0.141190
-0.074670
14699
Y4 Co12 O24
-1.0
-1.0
-1.0
-1.000000
-1.00000
-1.000000
-1.000000
-1.000000
-0.999997
...
0.211319
0.194209
0.126872
0.036474
-0.032854
-0.071350
-0.082167
-0.067689
-0.095665
-0.265420
14700
Mg6 Co4 O14
-1.0
-1.0
-1.0
-1.000000
-1.00000
-1.000000
-1.000000
-1.000000
-1.000000
...
-0.187178
-0.264669
-0.288143
-0.275207
-0.248314
-0.204422
-0.111698
0.035992
0.138581
0.027904
14701
Zn4 Co4 O8
-1.0
-1.0
-1.0
-1.000000
-1.00000
-1.000000
-1.000000
-1.000000
-1.000000
...
-0.196951
-0.133171
-0.049331
0.031254
0.061213
0.038823
0.010181
-0.017612
-0.109002
-0.321390
14702
Co2 Ge4 O12
-1.0
-1.0
-1.0
-1.000000
-1.00000
-1.000000
-1.000000
-0.999999
-0.999981
...
0.105000
0.025878
-0.058537
-0.106575
-0.108901
-0.093065
-0.084819
-0.100586
-0.178214
-0.362218
14703
Mg2 Co4 S10
-1.0
-1.0
-1.0
-1.000000
-1.00000
-1.000000
-1.000000
-1.000000
-0.999999
...
0.070079
-0.041872
-0.127724
-0.149574
-0.121015
-0.098686
-0.107164
-0.125135
-0.177506
-0.340068
14704
Mg4 Co12 O28
-1.0
-1.0
-1.0
-1.000000
-1.00000
-1.000000
-1.000000
-0.999992
-0.999854
...
-0.140048
-0.136011
-0.117512
-0.100078
-0.054800
0.027490
0.096623
0.095005
-0.011643
-0.240511
14705
Mg2 Co2 F8
-1.0
-1.0
-1.0
-1.000000
-1.00000
-1.000000
-1.000000
-1.000000
-1.000000
...
-0.316120
-0.551759
-0.535712
-0.396179
-0.272209
-0.192026
-0.088737
0.038111
0.054508
-0.144569
14706
Co4 Ge8 O24
-1.0
-1.0
-1.0
-1.000000
-1.00000
-1.000000
-1.000000
-0.999999
-0.999970
...
-0.024447
-0.003066
0.043763
0.069796
0.066796
0.049476
0.002850
-0.094704
-0.254133
-0.475031
14707
Zn1 Co1 F6
-1.0
-1.0
-1.0
-1.000000
-1.00000
-1.000000
-1.000000
-0.999999
-0.999980
...
-0.072007
-0.157694
-0.181065
-0.128946
-0.071684
-0.071132
-0.098650
-0.126211
-0.214420
-0.421762
14708
Y4 Co4 O14
-1.0
-1.0
-1.0
-1.000000
-1.00000
-1.000000
-1.000000
-1.000000
-1.000000
...
-0.433509
-0.502270
-0.366737
-0.039835
0.252059
0.281509
0.075040
-0.159178
-0.313525
-0.455372
14709
Mg2 Co4 O10
-1.0
-1.0
-1.0
-1.000000
-1.00000
-1.000000
-1.000000
-0.999992
-0.999861
...
0.076541
0.170345
0.218389
0.225926
0.188117
0.087082
-0.043076
-0.153321
-0.269187
-0.444921
14710
Zn6 Co12 O24
-1.0
-1.0
-1.0
-1.000000
-1.00000
-1.000000
-1.000000
-1.000000
-1.000000
...
-0.063198
-0.075556
-0.115206
-0.065870
0.035795
0.077352
0.117447
0.249662
0.334673
0.149305
14711
Zn1 Co2 N2
-1.0
-1.0
-1.0
-1.000000
-1.00000
-1.000000
-1.000000
-0.999999
-0.999978
...
0.112815
-0.012835
-0.004501
0.222941
0.466773
0.496862
0.312674
0.070778
-0.165313
-0.439709
14712
Zn2 Co9 O13
-1.0
-1.0
-1.0
-1.000000
-1.00000
-1.000000
-1.000000
-1.000000
-1.000000
...
-0.110032
-0.186273
-0.207978
-0.205349
-0.185673
-0.133768
-0.064849
-0.013943
-0.036249
-0.207754
14713
Mg2 Co9 O13
-1.0
-1.0
-1.0
-1.000000
-1.00000
-1.000000
-1.000000
-1.000000
-1.000000
...
-0.099020
-0.168960
-0.198626
-0.211347
-0.204944
-0.159274
-0.094727
-0.048840
-0.067057
-0.221951
14714
Mg4 Co4 F20
-1.0
-1.0
-1.0
-1.000000
-1.00000
-1.000000
-1.000000
-1.000000
-1.000000
...
0.171924
0.183188
0.125532
0.079772
0.079015
0.066243
-0.012096
-0.130796
-0.263723
-0.443596
14715
Zn4 Co4 F20
-1.0
-1.0
-1.0
-1.000000
-1.00000
-1.000000
-1.000000
-1.000000
-0.999999
...
0.143651
0.152907
0.113571
0.078876
0.082384
0.071181
-0.011788
-0.134240
-0.259722
-0.425985
14716
Zn2 Co4 O8
-1.0
-1.0
-1.0
-1.000000
-1.00000
-1.000000
-1.000000
-1.000000
-1.000000
...
-0.101811
-0.134269
-0.157509
-0.072832
0.060945
0.122826
0.162734
0.268541
0.322844
0.129909
14717
Zn4 Co4 O10
-1.0
-1.0
-1.0
-1.000000
-1.00000
-1.000000
-1.000000
-1.000000
-0.999994
...
-0.125050
-0.088714
-0.036937
0.006533
0.041559
0.077628
0.117529
0.115575
-0.015155
-0.293734
14718
Zn4 Co8 O16
-1.0
-1.0
-1.0
-1.000000
-1.00000
-1.000000
-1.000000
-1.000000
-1.000000
...
-0.130113
-0.197714
-0.195184
-0.152246
-0.093509
-0.034368
0.004830
-0.012721
-0.137132
-0.375700
14719
Y6 Co6 O18
-1.0
-1.0
-1.0
-1.000000
-1.00000
-1.000000
-1.000000
-1.000000
-0.999995
...
-0.255931
-0.100716
0.051757
0.090216
0.035229
-0.015998
-0.018845
0.003254
-0.030406
-0.213019
14720
Y1 Co1 F5
-1.0
-1.0
-1.0
-1.000000
-1.00000
-1.000000
-1.000000
-0.999991
-0.999847
...
0.038234
-0.001048
-0.059937
-0.164145
-0.234274
-0.174134
-0.030622
0.048302
-0.040642
-0.288015
14721
Mg1 Co4 S8
-1.0
-1.0
-1.0
-1.000000
-1.00000
-1.000000
-1.000000
-1.000000
-1.000000
...
-0.156109
0.044663
0.144732
0.126010
0.074321
0.062967
0.068315
0.011240
-0.155224
-0.415403
14722 rows × 401 columns
In [25]:
Df_new.to_csv("../data/FingerPrint_lt50.csv",sep='\t')
Content source: 3juholee/materialproject_ml
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