From 6ed03b8ef89d1b1084ded2d0808f1abf95ced381 Mon Sep 17 00:00:00 2001
From: Thomas <purcell@fhi-berlin.mpg.de>
Date: Tue, 14 Sep 2021 10:30:14 +0200
Subject: [PATCH] Update classification docs per Chris' comments
---
docs/tutorial/3_classification.md | 281 ++++++++++----------
docs/tutorial/classification/c_1.png | Bin 20682 -> 19777 bytes
docs/tutorial/classification/c_10.png | Bin 0 -> 19635 bytes
docs/tutorial/classification/c_100.png | Bin 0 -> 19611 bytes
docs/tutorial/classification/c_1000.png | Bin 20812 -> 19661 bytes
docs/tutorial/classification/data_class.csv | 236 ++++++----------
docs/tutorial/classification/sisso.json | 2 +-
docs/tutorial/classification/sissopp.png | Bin 20891 -> 19585 bytes
8 files changed, 230 insertions(+), 289 deletions(-)
create mode 100644 docs/tutorial/classification/c_10.png
create mode 100644 docs/tutorial/classification/c_100.png
diff --git a/docs/tutorial/3_classification.md b/docs/tutorial/3_classification.md
index 18d7c2d0..e46f161d 100644
--- a/docs/tutorial/3_classification.md
+++ b/docs/tutorial/3_classification.md
@@ -125,23 +125,23 @@ mpiexec -n 2 sisso++ sisso.json
```
and get the following on screen output
```
-time input_parsing: 0.000935793 s
-time to generate feat sapce: 0.00244188 s
-Projection time: 0.000730991 s
-Time to get best features on rank : 0.000519991 s
-Complete final combination/selection from all ranks: 0.00114894 s
-Time for SIS: 0.0025301 s
-Time for l0-norm: 0.215944 s
-Projection time: 0.000841856 s
-Time to get best features on rank : 0.00506878 s
-Complete final combination/selection from all ranks: 0.00351715 s
-Time for SIS: 0.00997591 s
-Time for l0-norm: 0.951096 s
+time input_parsing: 0.00104308 s
+time to generate feat sapce: 0.00736403 s
+Projection time: 0.0013411 s
+Time to get best features on rank : 0.000585079 s
+Complete final combination/selection from all ranks: 0.000355005 s
+Time for SIS: 0.00245714 s
+Time for l0-norm: 0.105334 s
+Projection time: 0.00138497 s
+Time to get best features on rank : 0.00287414 s
+Complete final combination/selection from all ranks: 0.000135899 s
+Time for SIS: 0.00476503 s
+Time for l0-norm: 2.79099 s
Percent of training data in the convex overlap region: 2.43902%
[(r_sigma + r_p_B)]
Percent of training data in the convex overlap region: 0%
-[(Z_B / EA_A), (r_sigma + r_s_B)]
+[(EA_A * Z_B), (r_sigma + r_p_B)]
```
As with the regression problems, the standard output provides information about what step the calculation just finished and how long it took to complete so you can see where a job failed or ran out of time.
However, the final summary now provides the list of features that best separate out the classes with fewest number of points inside the overlap region of the convex hulls of each class.
@@ -151,8 +151,8 @@ The two output files stored in `feature_space/` are also very similar, with the
# FEAT_ID Score Feature Expression
0 2.00218777423865069 (r_sigma + r_p_B)
- 1 2.0108802733799549 (r_pi - r_p_A)
- 2 2.0108802733799549 (|r_pi - r_p_A|)
+ 1 2.0108802733799549 (|r_pi - r_p_A|)
+ 2 2.0108802733799549 (r_pi - r_p_A)
3 3.00521883927864941 (r_pi * r_sigma)
4 6.0271211617331506 (r_sigma / IP_B)
5 6.02820376741344255 (r_sigma + r_s_B)
@@ -180,19 +180,20 @@ The two output files stored in `feature_space/` are also very similar, with the
26 -0.999999978575254467 (Z_B * Z_A)
27 -0.999999973721653945 (EA_B^6)
28 -0.999999961553741268 (E_HOMO_A^6)
- 29 -0.999999902601353075 (IP_B * Z_A)
- 30 -0.999999878198415182 (r_d_A^6)
- 31 -0.999999858299492561 (IP_A * Z_A)
- 32 -0.99999985529594615 (Z_B / E_LUMO_B)
- 33 -0.999999850065982798 (E_HOMO_B * Z_A)
- 34 -0.999999771428597528 (period_B * Z_A)
- 35 -0.999999756076769386 (E_HOMO_A * Z_A)
- 36 -0.999999699570055189 (EA_B * Z_A)
- 37 -0.99999967830096359 (EA_A * Z_B)
- 38 -0.999999633027590651 (period_A * Z_B)
- 39 -0.999999625788926316 (Z_B / EA_A)
+ 29 -0.99999991416031242 (IP_B^3)
+ 30 -0.999999902601353075 (IP_B * Z_A)
+ 31 -0.999999878198415182 (r_d_A^6)
+ 32 -0.999999858299492561 (IP_A * Z_A)
+ 33 -0.99999985529594615 (Z_B / E_LUMO_B)
+ 34 -0.999999850065982798 (E_HOMO_B * Z_A)
+ 35 -0.999999771428597528 (period_B * Z_A)
+ 36 -0.999999756076769386 (E_HOMO_A * Z_A)
+ 37 -0.999999734902030979 (E_HOMO_B^3)
+ 38 -0.999999699570055189 (EA_B * Z_A)
+ 39 -0.99999967830096359 (EA_A * Z_B)
#-----------------------------------------------------------------------
+
</details>
Additionally the model files change to better represent the classifier.
@@ -201,129 +202,137 @@ The estimated property vector in this case refers to the predicted class from SV
<details>
<summary>models/train_dim_2_model_0.dat</summary>
- # [(EA_B * Z_A), (r_sigma + r_p_B)]
- # Property Label: $$Class$$; Unit of the Property: Unitless
+ # [(EA_A * Z_B), (r_sigma + r_p_B)]
+ # Property Label: $Class$; Unit of the Property: Unitless
# # Samples in Convex Hull Overlap Region: 0;# Samples SVM Misclassified: 0
# Decision Boundaries
- # Task w0 w1 b
- # # all_0, -1.218479788468588e-03, -1.840577490326880e+00, 4.197450511898939e+00,
+ # Task w0 w1 b
+ # all__0.0_1.0, -1.213391554552964e-02, -1.090594288515569e+01, 2.501183842953395e+01,
# Feature Rung, Units, and Expressions
- # 0; 1; eV_IP * nuc_charge; 7|0|mult; (EA_B * Z_A); $\left(EA_{B} Z_{A}\right)$; (EA_B .* Z_A); EA_B,Z_A
+ # 0; 1; eV_IP * nuc_charge; 6|1|mult; (EA_A * Z_B); $\left(EA_{A} Z_{B}\right)$; (EA_A .* Z_B); EA_A,Z_B
# 1; 1; Unitless; 18|15|add; (r_sigma + r_p_B); $\left(r_{sigma} + r_{p, B}\right)$; (r_sigma + r_p_B); r_sigma,r_p_B
# Number of Samples Per Task
# Task, n_mats_train
- # # all, 82
+ # all , 82
# Sample ID , Property Value , Property Value (EST) , Feature 0 Value , Feature 1 Value
- AgBr , 0.000000000000000e+00, 0.000000000000000e+00, -1.757471005917300e+02, 2.450000047680000e+00
- AgCl , 0.000000000000000e+00, 0.000000000000000e+00, -1.866275963781800e+02, 2.520000040527000e+00
- AgF , 0.000000000000000e+00, 0.000000000000000e+00, -2.008544983864900e+02, 2.790000051256000e+00
- AgI , 1.000000000000000e+00, 1.000000000000000e+00, -1.651344988344000e+02, 2.300000071522000e+00
- AlAs , 1.000000000000000e+00, 1.000000000000000e+00, -2.390960025792000e+01, 1.629999995228000e+00
- AlN , 1.000000000000000e+00, 1.000000000000000e+00, -2.427749931815000e+01, 1.939999997612000e+00
- AlP , 1.000000000000000e+00, 1.000000000000000e+00, -2.495999944204000e+01, 1.650000035759000e+00
- AlSb , 1.000000000000000e+00, 1.000000000000000e+00, -2.400709939004000e+01, 1.480000019070000e+00
- AsGa , 1.000000000000000e+00, 1.000000000000000e+00, -5.701520061504000e+01, 1.470000028615000e+00
- AsB , 1.000000000000000e+00, 1.000000000000000e+00, -9.196000099200001e+00, 1.289999961847000e+00
- BN , 1.000000000000000e+00, 1.000000000000000e+00, -9.337499737750001e+00, 1.099999964237000e+00
- BP , 1.000000000000000e+00, 1.000000000000000e+00, -9.599999785400000e+00, 1.130000054836000e+00
- BSb , 1.000000000000000e+00, 1.000000000000000e+00, -9.233499765400000e+00, 1.820000052445000e+00
- BaO , 0.000000000000000e+00, 0.000000000000000e+00, -1.683303947449600e+02, 4.320000201465000e+00
- BaS , 0.000000000000000e+00, 0.000000000000000e+00, -1.593143939973600e+02, 4.040000200273000e+00
- BaSe , 0.000000000000000e+00, 0.000000000000000e+00, -1.540559959411200e+02, 3.980000197889000e+00
- BaTe , 0.000000000000000e+00, 0.000000000000000e+00, -1.492959938047200e+02, 3.840000212194000e+00
- BeO , 1.000000000000000e+00, 1.000000000000000e+00, -1.202359962464000e+01, 1.830000072725000e+00
- BeS , 1.000000000000000e+00, 1.000000000000000e+00, -1.137959957124000e+01, 1.550000071533000e+00
- BeSe , 1.000000000000000e+00, 1.000000000000000e+00, -1.100399971008000e+01, 1.490000069149000e+00
- BeTe , 1.000000000000000e+00, 1.000000000000000e+00, -1.066399955748000e+01, 1.350000083454000e+00
+ AgBr , 0.000000000000000e+00, 0.000000000000000e+00, -5.833099961290000e+01, 2.450000047680000e+00
+ AgCl , 0.000000000000000e+00, 0.000000000000000e+00, -2.833219981198000e+01, 2.520000040527000e+00
+ AgF , 0.000000000000000e+00, 0.000000000000000e+00, -1.499939990046000e+01, 2.790000051256000e+00
+ AgI , 1.000000000000000e+00, 1.000000000000000e+00, -8.832979941382000e+01, 2.300000071522000e+00
+ AlAs , 1.000000000000000e+00, 1.000000000000000e+00, -1.031250000000000e+01, 1.629999995228000e+00
+ AlN , 1.000000000000000e+00, 1.000000000000000e+00, -2.187500000000000e+00, 1.939999997612000e+00
+ AlP , 1.000000000000000e+00, 1.000000000000000e+00, -4.687500000000000e+00, 1.650000035759000e+00
+ AlSb , 1.000000000000000e+00, 1.000000000000000e+00, -1.593750000000000e+01, 1.480000019070000e+00
+ AsGa , 1.000000000000000e+00, 1.000000000000000e+00, -3.567299902452000e+00, 1.470000028615000e+00
+ AsB , 1.000000000000000e+00, 1.000000000000000e+00, -3.544200003135000e+00, 1.289999961847000e+00
+ BN , 1.000000000000000e+00, 1.000000000000000e+00, -7.518000006650001e-01, 1.099999964237000e+00
+ BP , 1.000000000000000e+00, 1.000000000000000e+00, -1.611000001425000e+00, 1.130000054836000e+00
+ BSb , 1.000000000000000e+00, 1.000000000000000e+00, -5.477400004845000e+00, 1.820000052445000e+00
+ BaO , 0.000000000000000e+00, 0.000000000000000e+00, 2.223999977112000e+00, 4.320000201465000e+00
+ BaS , 0.000000000000000e+00, 0.000000000000000e+00, 4.447999954224000e+00, 4.040000200273000e+00
+ BaSe , 0.000000000000000e+00, 0.000000000000000e+00, 9.451999902726000e+00, 3.980000197889000e+00
+ BaTe , 0.000000000000000e+00, 0.000000000000000e+00, 1.445599985122800e+01, 3.840000212194000e+00
+ BeO , 1.000000000000000e+00, 1.000000000000000e+00, 5.044000148776000e+00, 1.830000072725000e+00
+ BeS , 1.000000000000000e+00, 1.000000000000000e+00, 1.008800029755200e+01, 1.550000071533000e+00
+ BeSe , 1.000000000000000e+00, 1.000000000000000e+00, 2.143700063229800e+01, 1.490000069149000e+00
+ BeTe , 1.000000000000000e+00, 1.000000000000000e+00, 3.278600096704400e+01, 1.350000083454000e+00
C2 , 1.000000000000000e+00, 1.000000000000000e+00, -5.234399914740000e+00, 6.299999952320000e-01
- CaO , 0.000000000000000e+00, 0.000000000000000e+00, -6.011799812320000e+01, 3.619999915355000e+00
- CaS , 0.000000000000000e+00, 0.000000000000000e+00, -5.689799785620000e+01, 3.339999914163000e+00
- CaSe , 0.000000000000000e+00, 0.000000000000000e+00, -5.501999855040000e+01, 3.279999911779000e+00
- CaTe , 0.000000000000000e+00, 0.000000000000000e+00, -5.331999778740000e+01, 3.139999926084000e+00
- CdO , 0.000000000000000e+00, 0.000000000000000e+00, -1.442831954956800e+02, 2.510000020265000e+00
- CdS , 1.000000000000000e+00, 1.000000000000000e+00, -1.365551948548800e+02, 2.230000019073000e+00
- CdSe , 1.000000000000000e+00, 1.000000000000000e+00, -1.320479965209600e+02, 2.170000016689000e+00
- CdTe , 1.000000000000000e+00, 1.000000000000000e+00, -1.279679946897600e+02, 2.030000030994000e+00
- BrCs , 0.000000000000000e+00, 0.000000000000000e+00, -2.056615006924500e+02, 4.870000123980000e+00
- ClCs , 0.000000000000000e+00, 0.000000000000000e+00, -2.183939957617000e+02, 4.940000116827000e+00
- CsF , 0.000000000000000e+00, 0.000000000000000e+00, -2.350424981118500e+02, 5.210000127556000e+00
- CsI , 0.000000000000000e+00, 0.000000000000000e+00, -1.932424986360000e+02, 4.720000147822000e+00
- BrCu , 1.000000000000000e+00, 1.000000000000000e+00, -1.084397003651100e+02, 2.129999995230000e+00
- ClCu , 1.000000000000000e+00, 1.000000000000000e+00, -1.151531977652600e+02, 2.199999988077000e+00
- CuF , 0.000000000000000e+00, 0.000000000000000e+00, -1.239314990044300e+02, 2.469999998806000e+00
- CuI , 1.000000000000000e+00, 1.000000000000000e+00, -1.018914992808000e+02, 1.980000019072000e+00
- GaN , 1.000000000000000e+00, 1.000000000000000e+00, -5.789249837405000e+01, 1.780000030999000e+00
- GaP , 1.000000000000000e+00, 1.000000000000000e+00, -5.951999866948000e+01, 1.490000069146000e+00
- GaSb , 1.000000000000000e+00, 1.000000000000000e+00, -5.724769854548000e+01, 1.320000052457000e+00
+ CaO , 0.000000000000000e+00, 0.000000000000000e+00, 2.431200027464000e+00, 3.619999915355000e+00
+ CaS , 0.000000000000000e+00, 0.000000000000000e+00, 4.862400054928000e+00, 3.339999914163000e+00
+ CaSe , 0.000000000000000e+00, 0.000000000000000e+00, 1.033260011672200e+01, 3.279999911779000e+00
+ CaTe , 0.000000000000000e+00, 0.000000000000000e+00, 1.580280017851600e+01, 3.139999926084000e+00
+ CdO , 0.000000000000000e+00, 0.000000000000000e+00, 6.709599971768000e+00, 2.510000020265000e+00
+ CdS , 1.000000000000000e+00, 1.000000000000000e+00, 1.341919994353600e+01, 2.230000019073000e+00
+ CdSe , 1.000000000000000e+00, 1.000000000000000e+00, 2.851579988001400e+01, 2.170000016689000e+00
+ CdTe , 1.000000000000000e+00, 1.000000000000000e+00, 4.361239981649200e+01, 2.030000030994000e+00
+ BrCs , 0.000000000000000e+00, 0.000000000000000e+00, -1.993599951266000e+01, 4.870000123980000e+00
+ ClCs , 0.000000000000000e+00, 0.000000000000000e+00, -9.683199763292000e+00, 4.940000116827000e+00
+ CsF , 0.000000000000000e+00, 0.000000000000000e+00, -5.126399874684000e+00, 5.210000127556000e+00
+ CsI , 0.000000000000000e+00, 0.000000000000000e+00, -3.018879926202800e+01, 4.720000147822000e+00
+ BrCu , 1.000000000000000e+00, 1.000000000000000e+00, -5.734749913200000e+01, 2.129999995230000e+00
+ ClCu , 1.000000000000000e+00, 1.000000000000000e+00, -2.785449957840000e+01, 2.199999988077000e+00
+ CuF , 0.000000000000000e+00, 0.000000000000000e+00, -1.474649977680000e+01, 2.469999998806000e+00
+ CuI , 1.000000000000000e+00, 1.000000000000000e+00, -8.684049868560000e+01, 1.980000019072000e+00
+ GaN , 1.000000000000000e+00, 1.000000000000000e+00, -7.566999793080000e-01, 1.780000030999000e+00
+ GaP , 1.000000000000000e+00, 1.000000000000000e+00, -1.621499955660000e+00, 1.490000069146000e+00
+ GaSb , 1.000000000000000e+00, 1.000000000000000e+00, -5.513099849244000e+00, 1.320000052457000e+00
Ge2 , 1.000000000000000e+00, 1.000000000000000e+00, -3.036800003052800e+01, 1.159999966620000e+00
- CGe , 1.000000000000000e+00, 1.000000000000000e+00, -2.791679954528000e+01, 1.439999997614000e+00
- GeSi , 1.000000000000000e+00, 1.000000000000000e+00, -3.177599906921600e+01, 1.139999985693000e+00
- AsIn , 1.000000000000000e+00, 1.000000000000000e+00, -9.012080097216000e+01, 1.779999971388000e+00
- InN , 1.000000000000000e+00, 1.000000000000000e+00, -9.150749742995001e+01, 2.089999973772000e+00
- InP , 1.000000000000000e+00, 1.000000000000000e+00, -9.407999789691999e+01, 1.800000011919000e+00
- InSb , 1.000000000000000e+00, 1.000000000000000e+00, -9.048829770092000e+01, 1.629999995230000e+00
- BrK , 0.000000000000000e+00, 0.000000000000000e+00, -7.104670023921000e+01, 3.820000171660000e+00
- ClK , 0.000000000000000e+00, 0.000000000000000e+00, -7.544519853586000e+01, 3.890000164507000e+00
- FK , 0.000000000000000e+00, 0.000000000000000e+00, -8.119649934773000e+01, 4.160000175236000e+00
- IK , 0.000000000000000e+00, 0.000000000000000e+00, -6.675649952879999e+01, 3.670000195502000e+00
- BrLi , 0.000000000000000e+00, 0.000000000000000e+00, -1.121790003777000e+01, 2.899999976160000e+00
- ClLi , 0.000000000000000e+00, 0.000000000000000e+00, -1.191239976882000e+01, 2.969999969007000e+00
- FLi , 0.000000000000000e+00, 0.000000000000000e+00, -1.282049989701000e+01, 3.239999979736000e+00
- ILi , 0.000000000000000e+00, 0.000000000000000e+00, -1.054049992560000e+01, 2.750000000002000e+00
- MgO , 0.000000000000000e+00, 0.000000000000000e+00, -3.607079887392000e+01, 2.770000010735000e+00
- MgS , 0.000000000000000e+00, 0.000000000000000e+00, -3.413879871372000e+01, 2.490000009543000e+00
- MgSe , 0.000000000000000e+00, 0.000000000000000e+00, -3.301199913024000e+01, 2.430000007159000e+00
- MgTe , 0.000000000000000e+00, 0.000000000000000e+00, -3.199199867244000e+01, 2.290000021464000e+00
- BrNa , 0.000000000000000e+00, 0.000000000000000e+00, -4.113230013849000e+01, 3.559999942780000e+00
- ClNa , 0.000000000000000e+00, 0.000000000000000e+00, -4.367879915234000e+01, 3.629999935627000e+00
- FNa , 0.000000000000000e+00, 0.000000000000000e+00, -4.700849962237000e+01, 3.899999946356000e+00
- INa , 0.000000000000000e+00, 0.000000000000000e+00, -3.864849972720000e+01, 3.409999966622000e+00
- BrRb , 0.000000000000000e+00, 0.000000000000000e+00, -1.383541004658300e+02, 4.690000057220000e+00
- ClRb , 0.000000000000000e+00, 0.000000000000000e+00, -1.469195971487800e+02, 4.760000050067000e+00
- FRb , 0.000000000000000e+00, 0.000000000000000e+00, -1.581194987297900e+02, 5.030000060796000e+00
- IRb , 0.000000000000000e+00, 0.000000000000000e+00, -1.299994990824000e+02, 4.540000081062000e+00
+ CGe , 1.000000000000000e+00, 1.000000000000000e+00, -5.694000005724000e+00, 1.439999997614000e+00
+ GeSi , 1.000000000000000e+00, 1.000000000000000e+00, -1.328600001335600e+01, 1.139999985693000e+00
+ AsIn , 1.000000000000000e+00, 1.000000000000000e+00, -8.457900077121000e+00, 1.779999971388000e+00
+ InN , 1.000000000000000e+00, 1.000000000000000e+00, -1.794100016359000e+00, 2.089999973772000e+00
+ InP , 1.000000000000000e+00, 1.000000000000000e+00, -3.844500035055000e+00, 1.800000011919000e+00
+ InSb , 1.000000000000000e+00, 1.000000000000000e+00, -1.307130011918700e+01, 1.629999995230000e+00
+ BrK , 0.000000000000000e+00, 0.000000000000000e+00, -2.174549937248500e+01, 3.820000171660000e+00
+ ClK , 0.000000000000000e+00, 0.000000000000000e+00, -1.056209969520700e+01, 3.890000164507000e+00
+ FK , 0.000000000000000e+00, 0.000000000000000e+00, -5.591699838639000e+00, 4.160000175236000e+00
+ IK , 0.000000000000000e+00, 0.000000000000000e+00, -3.292889904976300e+01, 3.670000195502000e+00
+ BrLi , 0.000000000000000e+00, 0.000000000000000e+00, -2.443349897863000e+01, 2.899999976160000e+00
+ ClLi , 0.000000000000000e+00, 0.000000000000000e+00, -1.186769950390600e+01, 2.969999969007000e+00
+ FLi , 0.000000000000000e+00, 0.000000000000000e+00, -6.282899737362000e+00, 3.239999979736000e+00
+ ILi , 0.000000000000000e+00, 0.000000000000000e+00, -3.699929845335400e+01, 2.750000000002000e+00
+ MgO , 0.000000000000000e+00, 0.000000000000000e+00, 5.539999961856000e+00, 2.770000010735000e+00
+ MgS , 0.000000000000000e+00, 0.000000000000000e+00, 1.107999992371200e+01, 2.490000009543000e+00
+ MgSe , 0.000000000000000e+00, 0.000000000000000e+00, 2.354499983788800e+01, 2.430000007159000e+00
+ MgTe , 0.000000000000000e+00, 0.000000000000000e+00, 3.600999975206400e+01, 2.290000021464000e+00
+ BrNa , 0.000000000000000e+00, 0.000000000000000e+00, -2.504949897527000e+01, 3.559999942780000e+00
+ ClNa , 0.000000000000000e+00, 0.000000000000000e+00, -1.216689950227400e+01, 3.629999935627000e+00
+ FNa , 0.000000000000000e+00, 0.000000000000000e+00, -6.441299736497999e+00, 3.899999946356000e+00
+ INa , 0.000000000000000e+00, 0.000000000000000e+00, -3.793209844826600e+01, 3.409999966622000e+00
+ BrRb , 0.000000000000000e+00, 0.000000000000000e+00, -2.066399931907500e+01, 4.690000057220000e+00
+ ClRb , 0.000000000000000e+00, 0.000000000000000e+00, -1.003679966926500e+01, 4.760000050067000e+00
+ FRb , 0.000000000000000e+00, 0.000000000000000e+00, -5.313599824904999e+00, 5.030000060796000e+00
+ IRb , 0.000000000000000e+00, 0.000000000000000e+00, -3.129119896888500e+01, 4.540000081062000e+00
Si2 , 1.000000000000000e+00, 1.000000000000000e+00, -1.390199959278200e+01, 1.129999995230000e+00
- CSi , 1.000000000000000e+00, 1.000000000000000e+00, -1.221359980106000e+01, 1.430000007151000e+00
+ CSi , 1.000000000000000e+00, 1.000000000000000e+00, -5.957999825478000e+00, 1.430000007151000e+00
Sn2 , 1.000000000000000e+00, 1.000000000000000e+00, -5.195999741550001e+01, 1.340000033380000e+00
- CSn , 1.000000000000000e+00, 1.000000000000000e+00, -4.361999928950000e+01, 1.759999990465000e+00
- GeSn , 1.000000000000000e+00, 1.000000000000000e+00, -4.745000004769999e+01, 1.479999959471000e+00
- SiSn , 1.000000000000000e+00, 1.000000000000000e+00, -4.964999854565000e+01, 1.459999978544000e+00
- OSr , 0.000000000000000e+00, 0.000000000000000e+00, -1.142241964340800e+02, 3.999999910595000e+00
- SSr , 0.000000000000000e+00, 0.000000000000000e+00, -1.081061959267800e+02, 3.719999909403000e+00
- SeSr , 0.000000000000000e+00, 0.000000000000000e+00, -1.045379972457600e+02, 3.659999907019000e+00
- SrTe , 0.000000000000000e+00, 0.000000000000000e+00, -1.013079957960600e+02, 3.519999921324000e+00
- OZn , 1.000000000000000e+00, 1.000000000000000e+00, -9.017699718480000e+01, 2.189999967815000e+00
- SZn , 1.000000000000000e+00, 1.000000000000000e+00, -8.534699678430000e+01, 1.909999966623000e+00
- SeZn , 1.000000000000000e+00, 1.000000000000000e+00, -8.252999782560001e+01, 1.849999964239000e+00
- TeZn , 1.000000000000000e+00, 1.000000000000000e+00, -7.997999668110000e+01, 1.709999978544000e+00
+ CSn , 1.000000000000000e+00, 1.000000000000000e+00, -6.235199689860000e+00, 1.759999990465000e+00
+ GeSn , 1.000000000000000e+00, 1.000000000000000e+00, -3.325439834592000e+01, 1.479999959471000e+00
+ SiSn , 1.000000000000000e+00, 1.000000000000000e+00, -1.454879927634000e+01, 1.459999978544000e+00
+ OSr , 0.000000000000000e+00, 0.000000000000000e+00, 2.744800090792000e+00, 3.999999910595000e+00
+ SSr , 0.000000000000000e+00, 0.000000000000000e+00, 5.489600181584000e+00, 3.719999909403000e+00
+ SeSr , 0.000000000000000e+00, 0.000000000000000e+00, 1.166540038586600e+01, 3.659999907019000e+00
+ SrTe , 0.000000000000000e+00, 0.000000000000000e+00, 1.784120059014800e+01, 3.519999921324000e+00
+ OZn , 1.000000000000000e+00, 1.000000000000000e+00, 8.645600318880000e+00, 2.189999967815000e+00
+ SZn , 1.000000000000000e+00, 1.000000000000000e+00, 1.729120063776000e+01, 1.909999966623000e+00
+ SeZn , 1.000000000000000e+00, 1.000000000000000e+00, 3.674380135524000e+01, 1.849999964239000e+00
+ TeZn , 1.000000000000000e+00, 1.000000000000000e+00, 5.619640207272000e+01, 1.709999978544000e+00
+
</details>
-### Cross-Validation
+## Cross-Validation
While we won't do it here, cross-validation should also be performed for classification problems.
For those calculations the number of miscalssified points in the test set is the most important measure of the error.
## Updating the SVM Model Using `sklearn`
+
+The final decision boundary listed in the classification model is found via [linear support vector machine (SVM) model](https://www.csie.ntu.edu.tw/~cjlin/papers/guide/guide.pdf).
+The objective function for SVM (equation 1 in the linked pdf) balances the size of the margin (distance between the points and the decision boundary) and the number of points miscalssified.
+In `libsvm` the trade-off between these two components is controlled by the cost parameter, `c`, where a larger `c` prioritizes the number of miscalssified points over the margin size.
Because the basis of the classification algorithm is based on the overlap region of the convex hull, the `c` value for the SVM model is set at a fairly high value of 1000.0.
-This will prioritize reducing the number of misclassified points, but does make the model more susceptible to being over fit.
+While within the scope of the SISSO algorithm this choice makes sense, it may not the best one for all models.
+
To account for this the python interface has the ability to refit the Linear SVM using the `svm` module of `sklearn`.
-To do this in python we need to run and store the updated models into separate files
-```
+Using this functionality we can modify the `c` parameter from 1.0 to 1000.0 on a log-scale and evaluate how well each model is performing.
+Importantly we could also use `sklearn` to perform cross-validation on the SVM models to help quantify that performance (we will not do that here since the data is linearly separable and a hard margin is appropriate).
+To update the SVM models in python we need to run and store the updated models into separate files as shown below
+```python
>>> from sissopp.postprocess.classification import update_model_svm
>>> model_1 = update_model_svm("models/train_dim_2_model_0.dat", 1.0, 100000, filename="models/train_dim_2_model_0_c_1.dat")
The updated coefficient for the decision boundaries:
-[array([[-2.94570042e-04, -8.09254771e-01, 1.91416311e+00]])]
+[array([[ 7.34341190e-04, -8.31373991e-01, 2.06766275e+00]])]
>>> model_10 = update_model_svm("models/train_dim_2_model_0.dat", 10.0, 100000, filename="models/train_dim_2_model_0_c_10.dat")
The updated coefficient for the decision boundaries:
-[array([[-9.37486903e-04, -1.73634223e+00, 3.94114178e+00]])]
+[array([[-2.33513390e-03, -1.83281827e+00, 4.27591385e+00]])]
>>> model_100 = update_model_svm("models/train_dim_2_model_0.dat", 100.0, 100000, filename="models/train_dim_2_model_0_c_100.dat")
The updated coefficient for the decision boundaries:
-[array([[-8.00966318e-03, -3.83350338e+00, 8.58806106e+00]])]
+[array([[-5.91833282e-03, -4.40795646e+00, 1.01687678e+01]])]
>>> model_1000 = update_model_svm("models/train_dim_2_model_0.dat", 1000.0, 100000, filename="models/train_dim_2_model_0_c_1000.dat")
The updated coefficient for the decision boundaries:
-[array([[-0.01834904, -7.01118464, 15.7364891 ]])]
+[array([[-1.10004264e-02, -9.01866680e+00, 2.07093411e+01]])]
```
Comparing the final `c=1000.0` results to the ones found by `SISSO++` we see that the coefficients for the decision are slightly different.
These changes are a result of different SVM libraries leading to slightly different results; however, if we plot both of these models, we see that the boundaries are fairly close to each other suggesting that the changes are minor.
@@ -333,7 +342,7 @@ These changes are a result of different SVM libraries leading to slightly differ
>>> plot_classification("models/train_dim_2_model_0_c_1000.dat", filename="c_1000.png", fig_settings={"size":{"width": 5.0, "height": 5.0}}).show()
```
<details>
-<summary> `SISSO++` Classification </summary>
+<summary> SISSO++ Classification </summary>
@@ -345,7 +354,8 @@ These changes are a result of different SVM libraries leading to slightly differ
</details>
-However as we decrease the value of `c` an increasing number of points becomes miss classified, suggesting the model is potentially over-fitting the data .
+
+However as we decrease the value of `c` an increasing number of points becomes miss classified, suggesting the model is potentially over-fitting the data and would not properly classify new data points.
```python
>>> from sissopp.postprocess.plot.classification import plot_classification
@@ -356,31 +366,32 @@ However as we decrease the value of `c` an increasing number of points becomes m
>>> plot_classification("models/train_dim_2_model_0_c_1000.dat", filename="c_1000.png", fig_settings={"size":{"width": 5.0, "height": 5.0}}).show()
```
+<details>
+<summary> sklearn SVM c=1.0 </summary>
+
+</details>
+<details>
+<summary> sklearn SVM c=10.0 </summary>
+
+</details>
+<details>
+<summary> sklearn SVM c=100.0 </summary>
+
+</details>
+<details>
+<summary> sklearn SVM c=1000.0 </summary>
+
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
+</details>
diff --git a/docs/tutorial/classification/c_1.png b/docs/tutorial/classification/c_1.png
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diff --git a/docs/tutorial/classification/data_class.csv b/docs/tutorial/classification/data_class.csv
index 765d0063..e9c96182 100644
--- a/docs/tutorial/classification/data_class.csv
+++ b/docs/tutorial/classification/data_class.csv
@@ -1,153 +1,83 @@
-compound,z_A,z_B,z_L,z_M,z_N,x_A,x_B,x_L,x_M,x_N,l_A,l_B,l_L,l_M,l_N,Class
-Sb_Sb_Te_Te_Te,51.0,51.0,52.0,52.0,52.0,2.05,2.05,2.12,2.12,2.12,0.4,0.4,0.49,0.49,0.49,0.0
-As_Bi_Te_Te_S,33.0,83.0,52.0,52.0,16.0,2.18,2.02,2.12,2.12,2.58,0.19,1.25,0.49,0.49,0.05,0.0
-Bi_Bi_Te_Se_Se,83.0,83.0,52.0,34.0,34.0,2.02,2.02,2.12,2.55,2.55,1.25,1.25,0.49,0.22,0.22,0.0
-Bi_Sb_Te_S_Te,83.0,51.0,52.0,16.0,52.0,2.02,2.05,2.12,2.58,2.12,1.25,0.4,0.49,0.05,0.49,0.0
-Bi_As_Te_Se_Te,83.0,33.0,52.0,34.0,52.0,2.02,2.18,2.12,2.55,2.12,1.25,0.19,0.49,0.22,0.49,0.0
-Bi_Sb_Se_Te_Se,83.0,51.0,34.0,52.0,34.0,2.02,2.05,2.55,2.12,2.55,1.25,0.4,0.22,0.49,0.22,0.0
-As_Sb_Te_Te_Te,33.0,51.0,52.0,52.0,52.0,2.18,2.05,2.12,2.12,2.12,0.19,0.4,0.49,0.49,0.49,0.0
-Sb_Bi_Se_Se_Se,51.0,83.0,34.0,34.0,34.0,2.05,2.02,2.55,2.55,2.55,0.4,1.25,0.22,0.22,0.22,0.0
-Bi_Sb_Se_Te_S,83.0,51.0,34.0,52.0,16.0,2.02,2.05,2.55,2.12,2.58,1.25,0.4,0.22,0.49,0.05,0.0
-Sb_Bi_Te_Se_Te,51.0,83.0,52.0,34.0,52.0,2.05,2.02,2.12,2.55,2.12,0.4,1.25,0.49,0.22,0.49,0.0
-Bi_Bi_S_Te_Te,83.0,83.0,16.0,52.0,52.0,2.02,2.02,2.58,2.12,2.12,1.25,1.25,0.05,0.49,0.49,0.0
-Bi_Bi_Se_Te_S,83.0,83.0,34.0,52.0,16.0,2.02,2.02,2.55,2.12,2.58,1.25,1.25,0.22,0.49,0.05,0.0
-Sb_Sb_Te_Se_Te,51.0,51.0,52.0,34.0,52.0,2.05,2.05,2.12,2.55,2.12,0.4,0.4,0.49,0.22,0.49,0.0
-Sb_Sb_Se_Te_Te,51.0,51.0,34.0,52.0,52.0,2.05,2.05,2.55,2.12,2.12,0.4,0.4,0.22,0.49,0.49,0.0
-Bi_Sb_Se_Te_Te,83.0,51.0,34.0,52.0,52.0,2.02,2.05,2.55,2.12,2.12,1.25,0.4,0.22,0.49,0.49,0.0
-Sb_Bi_Se_Te_Te,51.0,83.0,34.0,52.0,52.0,2.05,2.02,2.55,2.12,2.12,0.4,1.25,0.22,0.49,0.49,0.0
-Bi_Sb_Se_Se_S,83.0,51.0,34.0,34.0,16.0,2.02,2.05,2.55,2.55,2.58,1.25,0.4,0.22,0.22,0.05,0.0
-Sb_Bi_Se_Te_S,51.0,83.0,34.0,52.0,16.0,2.05,2.02,2.55,2.12,2.58,0.4,1.25,0.22,0.49,0.05,0.0
-Bi_Bi_Te_Se_S,83.0,83.0,52.0,34.0,16.0,2.02,2.02,2.12,2.55,2.58,1.25,1.25,0.49,0.22,0.05,0.0
-As_Bi_Te_Te_Te,33.0,83.0,52.0,52.0,52.0,2.18,2.02,2.12,2.12,2.12,0.19,1.25,0.49,0.49,0.49,0.0
-Sb_As_Te_Se_Te,51.0,33.0,52.0,34.0,52.0,2.05,2.18,2.12,2.55,2.12,0.4,0.19,0.49,0.22,0.49,0.0
-Bi_Sb_Te_Te_Te,83.0,51.0,52.0,52.0,52.0,2.02,2.05,2.12,2.12,2.12,1.25,0.4,0.49,0.49,0.49,0.0
-As_Bi_Se_Te_S,33.0,83.0,34.0,52.0,16.0,2.18,2.02,2.55,2.12,2.58,0.19,1.25,0.22,0.49,0.05,0.0
-Sb_Sb_Te_Te_S,51.0,51.0,52.0,52.0,16.0,2.05,2.05,2.12,2.12,2.58,0.4,0.4,0.49,0.49,0.05,0.0
-Sb_Bi_Te_Te_Te,51.0,83.0,52.0,52.0,52.0,2.05,2.02,2.12,2.12,2.12,0.4,1.25,0.49,0.49,0.49,0.0
-Sb_Bi_Te_Te_S,51.0,83.0,52.0,52.0,16.0,2.05,2.02,2.12,2.12,2.58,0.4,1.25,0.49,0.49,0.05,0.0
-Bi_Bi_Se_Se_Te,83.0,83.0,34.0,34.0,52.0,2.02,2.02,2.55,2.55,2.12,1.25,1.25,0.22,0.22,0.49,0.0
-Bi_Bi_Te_Se_Te,83.0,83.0,52.0,34.0,52.0,2.02,2.02,2.12,2.55,2.12,1.25,1.25,0.49,0.22,0.49,0.0
-Bi_Bi_Se_Se_S,83.0,83.0,34.0,34.0,16.0,2.02,2.02,2.55,2.55,2.58,1.25,1.25,0.22,0.22,0.05,0.0
-Bi_Sb_Te_Se_Te,83.0,51.0,52.0,34.0,52.0,2.02,2.05,2.12,2.55,2.12,1.25,0.4,0.49,0.22,0.49,0.0
-Sb_Bi_S_Te_Te,51.0,83.0,16.0,52.0,52.0,2.05,2.02,2.58,2.12,2.12,0.4,1.25,0.05,0.49,0.49,0.0
-As_Bi_Se_Te_Se,33.0,83.0,34.0,52.0,34.0,2.18,2.02,2.55,2.12,2.55,0.19,1.25,0.22,0.49,0.22,0.0
-Sb_As_Te_Se_Se,51.0,33.0,52.0,34.0,34.0,2.05,2.18,2.12,2.55,2.55,0.4,0.19,0.49,0.22,0.22,0.0
-Sb_Bi_Se_Se_S,51.0,83.0,34.0,34.0,16.0,2.05,2.02,2.55,2.55,2.58,0.4,1.25,0.22,0.22,0.05,0.0
-Bi_As_Te_Se_S,83.0,33.0,52.0,34.0,16.0,2.02,2.18,2.12,2.55,2.58,1.25,0.19,0.49,0.22,0.05,0.0
-Bi_As_Te_Se_Se,83.0,33.0,52.0,34.0,34.0,2.02,2.18,2.12,2.55,2.55,1.25,0.19,0.49,0.22,0.22,0.0
-Bi_As_Te_Te_Te,83.0,33.0,52.0,52.0,52.0,2.02,2.18,2.12,2.12,2.12,1.25,0.19,0.49,0.49,0.49,0.0
-Bi_Bi_S_Se_Se,83.0,83.0,16.0,34.0,34.0,2.02,2.02,2.58,2.55,2.55,1.25,1.25,0.05,0.22,0.22,0.0
-As_Bi_Te_Te_Se,33.0,83.0,52.0,52.0,34.0,2.18,2.02,2.12,2.12,2.55,0.19,1.25,0.49,0.49,0.22,0.0
-As_Sb_Se_Te_Te,33.0,51.0,34.0,52.0,52.0,2.18,2.05,2.55,2.12,2.12,0.19,0.4,0.22,0.49,0.49,0.0
-As_Sb_Se_Te_Se,33.0,51.0,34.0,52.0,34.0,2.18,2.05,2.55,2.12,2.55,0.19,0.4,0.22,0.49,0.22,0.0
-Bi_Bi_Te_S_S,83.0,83.0,52.0,16.0,16.0,2.02,2.02,2.12,2.58,2.58,1.25,1.25,0.49,0.05,0.05,0.0
-Sb_Bi_Te_Te_Se,51.0,83.0,52.0,52.0,34.0,2.05,2.02,2.12,2.12,2.55,0.4,1.25,0.49,0.49,0.22,0.0
-Bi_Sb_Se_Se_Se,83.0,51.0,34.0,34.0,34.0,2.02,2.05,2.55,2.55,2.55,1.25,0.4,0.22,0.22,0.22,0.0
-Bi_Sb_Te_Se_Se,83.0,51.0,52.0,34.0,34.0,2.02,2.05,2.12,2.55,2.55,1.25,0.4,0.49,0.22,0.22,0.0
-Bi_Bi_Te_Te_Te,83.0,83.0,52.0,52.0,52.0,2.02,2.02,2.12,2.12,2.12,1.25,1.25,0.49,0.49,0.49,0.0
-Bi_Bi_S_Te_S,83.0,83.0,16.0,52.0,16.0,2.02,2.02,2.58,2.12,2.58,1.25,1.25,0.05,0.49,0.05,0.0
-Bi_Sb_Te_Te_Se,83.0,51.0,52.0,52.0,34.0,2.02,2.05,2.12,2.12,2.55,1.25,0.4,0.49,0.49,0.22,0.0
-Bi_As_Te_Te_S,83.0,33.0,52.0,52.0,16.0,2.02,2.18,2.12,2.12,2.58,1.25,0.19,0.49,0.49,0.05,0.0
-Sb_Sb_Se_Se_S,51.0,51.0,34.0,34.0,16.0,2.05,2.05,2.55,2.55,2.58,0.4,0.4,0.22,0.22,0.05,0.0
-Bi_Sb_Te_Se_S,83.0,51.0,52.0,34.0,16.0,2.02,2.05,2.12,2.55,2.58,1.25,0.4,0.49,0.22,0.05,0.0
-Sb_Bi_Se_Te_Se,51.0,83.0,34.0,52.0,34.0,2.05,2.02,2.55,2.12,2.55,0.4,1.25,0.22,0.49,0.22,0.0
-Bi_Sb_Te_Te_S,83.0,51.0,52.0,52.0,16.0,2.02,2.05,2.12,2.12,2.58,1.25,0.4,0.49,0.49,0.05,0.0
-Sb_As_Te_Te_Te,51.0,33.0,52.0,52.0,52.0,2.05,2.18,2.12,2.12,2.12,0.4,0.19,0.49,0.49,0.49,0.0
-Bi_Bi_Se_Te_Te,83.0,83.0,34.0,52.0,52.0,2.02,2.02,2.55,2.12,2.12,1.25,1.25,0.22,0.49,0.49,0.0
-Sb_Bi_Te_Se_S,51.0,83.0,52.0,34.0,16.0,2.05,2.02,2.12,2.55,2.58,0.4,1.25,0.49,0.22,0.05,0.0
-Bi_As_Te_Te_Se,83.0,33.0,52.0,52.0,34.0,2.02,2.18,2.12,2.12,2.55,1.25,0.19,0.49,0.49,0.22,0.0
-As_Bi_Se_Te_Te,33.0,83.0,34.0,52.0,52.0,2.18,2.02,2.55,2.12,2.12,0.19,1.25,0.22,0.49,0.49,0.0
-Sb_Bi_Te_Se_Se,51.0,83.0,52.0,34.0,34.0,2.05,2.02,2.12,2.55,2.55,0.4,1.25,0.49,0.22,0.22,0.0
-Bi_Bi_Se_Se_Se,83.0,83.0,34.0,34.0,34.0,2.02,2.02,2.55,2.55,2.55,1.25,1.25,0.22,0.22,0.22,0.0
-Sb_Sb_Te_Te_Se,51.0,51.0,52.0,52.0,34.0,2.05,2.05,2.12,2.12,2.55,0.4,0.4,0.49,0.49,0.22,0.0
-Bi_Bi_Se_S_Se,83.0,83.0,34.0,16.0,34.0,2.02,2.02,2.55,2.58,2.55,1.25,1.25,0.22,0.05,0.22,0.0
-Bi_Bi_Te_Te_Se,83.0,83.0,52.0,52.0,34.0,2.02,2.02,2.12,2.12,2.55,1.25,1.25,0.49,0.49,0.22,0.0
-Bi_Bi_Te_Te_S,83.0,83.0,52.0,52.0,16.0,2.02,2.02,2.12,2.12,2.58,1.25,1.25,0.49,0.49,0.05,0.0
-Bi_Bi_Te_S_Te,83.0,83.0,52.0,16.0,52.0,2.02,2.02,2.12,2.58,2.12,1.25,1.25,0.49,0.05,0.49,0.0
-Sb_Sb_Se_Se_Se,51.0,51.0,34.0,34.0,34.0,2.05,2.05,2.55,2.55,2.55,0.4,0.4,0.22,0.22,0.22,0.0
-Bi_Bi_Se_Te_Se,83.0,83.0,34.0,52.0,34.0,2.02,2.02,2.55,2.12,2.55,1.25,1.25,0.22,0.49,0.22,0.0
-As_Sb_S_Te_Te,33.0,51.0,16.0,52.0,52.0,2.18,2.05,2.58,2.12,2.12,0.19,0.4,0.05,0.49,0.49,1.0
-As_Sb_Se_Se_Se,33.0,51.0,34.0,34.0,34.0,2.18,2.05,2.55,2.55,2.55,0.19,0.4,0.22,0.22,0.22,1.0
-Bi_As_Se_S_S,83.0,33.0,34.0,16.0,16.0,2.02,2.18,2.55,2.58,2.58,1.25,0.19,0.22,0.05,0.05,1.0
-Sb_Sb_S_Se_S,51.0,51.0,16.0,34.0,16.0,2.05,2.05,2.58,2.55,2.58,0.4,0.4,0.05,0.22,0.05,1.0
-Sb_Sb_S_Te_Te,51.0,51.0,16.0,52.0,52.0,2.05,2.05,2.58,2.12,2.12,0.4,0.4,0.05,0.49,0.49,1.0
-Sb_Sb_S_Se_Te,51.0,51.0,16.0,34.0,52.0,2.05,2.05,2.58,2.55,2.12,0.4,0.4,0.05,0.22,0.49,1.0
-As_Sb_Te_Se_S,33.0,51.0,52.0,34.0,16.0,2.18,2.05,2.12,2.55,2.58,0.19,0.4,0.49,0.22,0.05,1.0
-Sb_Bi_S_Se_Te,51.0,83.0,16.0,34.0,52.0,2.05,2.02,2.58,2.55,2.12,0.4,1.25,0.05,0.22,0.49,1.0
-Bi_Bi_Se_S_Te,83.0,83.0,34.0,16.0,52.0,2.02,2.02,2.55,2.58,2.12,1.25,1.25,0.22,0.05,0.49,1.0
-As_Bi_S_Se_S,33.0,83.0,16.0,34.0,16.0,2.18,2.02,2.58,2.55,2.58,0.19,1.25,0.05,0.22,0.05,1.0
-As_Sb_Se_Se_S,33.0,51.0,34.0,34.0,16.0,2.18,2.05,2.55,2.55,2.58,0.19,0.4,0.22,0.22,0.05,1.0
-Bi_Sb_S_S_S,83.0,51.0,16.0,16.0,16.0,2.02,2.05,2.58,2.58,2.58,1.25,0.4,0.05,0.05,0.05,1.0
-Sb_Bi_Te_S_Se,51.0,83.0,52.0,16.0,34.0,2.05,2.02,2.12,2.58,2.55,0.4,1.25,0.49,0.05,0.22,1.0
-Bi_Sb_S_Se_Te,83.0,51.0,16.0,34.0,52.0,2.02,2.05,2.58,2.55,2.12,1.25,0.4,0.05,0.22,0.49,1.0
-Bi_Sb_S_Se_Se,83.0,51.0,16.0,34.0,34.0,2.02,2.05,2.58,2.55,2.55,1.25,0.4,0.05,0.22,0.22,1.0
-As_Sb_Te_Se_Se,33.0,51.0,52.0,34.0,34.0,2.18,2.05,2.12,2.55,2.55,0.19,0.4,0.49,0.22,0.22,1.0
-Sb_Bi_S_S_S,51.0,83.0,16.0,16.0,16.0,2.05,2.02,2.58,2.58,2.58,0.4,1.25,0.05,0.05,0.05,1.0
-Sb_Sb_S_Te_S,51.0,51.0,16.0,52.0,16.0,2.05,2.05,2.58,2.12,2.58,0.4,0.4,0.05,0.49,0.05,1.0
-Bi_Sb_Te_S_S,83.0,51.0,52.0,16.0,16.0,2.02,2.05,2.12,2.58,2.58,1.25,0.4,0.49,0.05,0.05,1.0
-Bi_Sb_S_Te_Se,83.0,51.0,16.0,52.0,34.0,2.02,2.05,2.58,2.12,2.55,1.25,0.4,0.05,0.49,0.22,1.0
-Sb_Sb_Se_S_Te,51.0,51.0,34.0,16.0,52.0,2.05,2.05,2.55,2.58,2.12,0.4,0.4,0.22,0.05,0.49,1.0
-Sb_As_Se_Te_Se,51.0,33.0,34.0,52.0,34.0,2.05,2.18,2.55,2.12,2.55,0.4,0.19,0.22,0.49,0.22,1.0
-Bi_Bi_S_S_Se,83.0,83.0,16.0,16.0,34.0,2.02,2.02,2.58,2.58,2.55,1.25,1.25,0.05,0.05,0.22,1.0
-Sb_Sb_Te_S_Se,51.0,51.0,52.0,16.0,34.0,2.05,2.05,2.12,2.58,2.55,0.4,0.4,0.49,0.05,0.22,1.0
-Sb_As_Te_S_Te,51.0,33.0,52.0,16.0,52.0,2.05,2.18,2.12,2.58,2.12,0.4,0.19,0.49,0.05,0.49,1.0
-As_Sb_S_Te_Se,33.0,51.0,16.0,52.0,34.0,2.18,2.05,2.58,2.12,2.55,0.19,0.4,0.05,0.49,0.22,1.0
-As_As_Se_Te_S,33.0,33.0,34.0,52.0,16.0,2.18,2.18,2.55,2.12,2.58,0.19,0.19,0.22,0.49,0.05,1.0
-As_Bi_Se_Se_Te,33.0,83.0,34.0,34.0,52.0,2.18,2.02,2.55,2.55,2.12,0.19,1.25,0.22,0.22,0.49,1.0
-As_As_Se_Se_Se,33.0,33.0,34.0,34.0,34.0,2.18,2.18,2.55,2.55,2.55,0.19,0.19,0.22,0.22,0.22,1.0
-As_As_Se_Te_Se,33.0,33.0,34.0,52.0,34.0,2.18,2.18,2.55,2.12,2.55,0.19,0.19,0.22,0.49,0.22,1.0
-Bi_As_Se_S_Se,83.0,33.0,34.0,16.0,34.0,2.02,2.18,2.55,2.58,2.55,1.25,0.19,0.22,0.05,0.22,1.0
-Bi_As_Se_Se_Te,83.0,33.0,34.0,34.0,52.0,2.02,2.18,2.55,2.55,2.12,1.25,0.19,0.22,0.22,0.49,1.0
-Bi_Bi_S_S_Te,83.0,83.0,16.0,16.0,52.0,2.02,2.02,2.58,2.58,2.12,1.25,1.25,0.05,0.05,0.49,1.0
-As_As_Te_Se_Se,33.0,33.0,52.0,34.0,34.0,2.18,2.18,2.12,2.55,2.55,0.19,0.19,0.49,0.22,0.22,1.0
-Sb_Bi_S_Te_S,51.0,83.0,16.0,52.0,16.0,2.05,2.02,2.58,2.12,2.58,0.4,1.25,0.05,0.49,0.05,1.0
-Bi_As_Se_S_Te,83.0,33.0,34.0,16.0,52.0,2.02,2.18,2.55,2.58,2.12,1.25,0.19,0.22,0.05,0.49,1.0
-Sb_As_Se_S_Se,51.0,33.0,34.0,16.0,34.0,2.05,2.18,2.55,2.58,2.55,0.4,0.19,0.22,0.05,0.22,1.0
-Bi_Bi_Se_S_S,83.0,83.0,34.0,16.0,16.0,2.02,2.02,2.55,2.58,2.58,1.25,1.25,0.22,0.05,0.05,1.0
-Sb_Sb_Te_S_S,51.0,51.0,52.0,16.0,16.0,2.05,2.05,2.12,2.58,2.58,0.4,0.4,0.49,0.05,0.05,1.0
-Sb_As_Se_Se_S,51.0,33.0,34.0,34.0,16.0,2.05,2.18,2.55,2.55,2.58,0.4,0.19,0.22,0.22,0.05,1.0
-Bi_Sb_Se_S_Te,83.0,51.0,34.0,16.0,52.0,2.02,2.05,2.55,2.58,2.12,1.25,0.4,0.22,0.05,0.49,1.0
-Sb_As_Se_Te_S,51.0,33.0,34.0,52.0,16.0,2.05,2.18,2.55,2.12,2.58,0.4,0.19,0.22,0.49,0.05,1.0
-Bi_Bi_S_Se_S,83.0,83.0,16.0,34.0,16.0,2.02,2.02,2.58,2.55,2.58,1.25,1.25,0.05,0.22,0.05,1.0
-Sb_Bi_S_Se_S,51.0,83.0,16.0,34.0,16.0,2.05,2.02,2.58,2.55,2.58,0.4,1.25,0.05,0.22,0.05,1.0
-Sb_Sb_S_Se_Se,51.0,51.0,16.0,34.0,34.0,2.05,2.05,2.58,2.55,2.55,0.4,0.4,0.05,0.22,0.22,1.0
-Sb_Bi_S_S_Se,51.0,83.0,16.0,16.0,34.0,2.05,2.02,2.58,2.58,2.55,0.4,1.25,0.05,0.05,0.22,1.0
-Bi_As_Se_Se_S,83.0,33.0,34.0,34.0,16.0,2.02,2.18,2.55,2.55,2.58,1.25,0.19,0.22,0.22,0.05,1.0
-Bi_Sb_S_S_Te,83.0,51.0,16.0,16.0,52.0,2.02,2.05,2.58,2.58,2.12,1.25,0.4,0.05,0.05,0.49,1.0
-Sb_Sb_Te_S_Te,51.0,51.0,52.0,16.0,52.0,2.05,2.05,2.12,2.58,2.12,0.4,0.4,0.49,0.05,0.49,1.0
-As_Bi_Se_Se_Se,33.0,83.0,34.0,34.0,34.0,2.18,2.02,2.55,2.55,2.55,0.19,1.25,0.22,0.22,0.22,1.0
-Sb_Sb_Se_Se_Te,51.0,51.0,34.0,34.0,52.0,2.05,2.05,2.55,2.55,2.12,0.4,0.4,0.22,0.22,0.49,1.0
-Sb_As_Te_S_Se,51.0,33.0,52.0,16.0,34.0,2.05,2.18,2.12,2.58,2.55,0.4,0.19,0.49,0.05,0.22,1.0
-As_Sb_S_Te_S,33.0,51.0,16.0,52.0,16.0,2.18,2.05,2.58,2.12,2.58,0.19,0.4,0.05,0.49,0.05,1.0
-Bi_Bi_S_Se_Te,83.0,83.0,16.0,34.0,52.0,2.02,2.02,2.58,2.55,2.12,1.25,1.25,0.05,0.22,0.49,1.0
-As_Bi_Se_Se_S,33.0,83.0,34.0,34.0,16.0,2.18,2.02,2.55,2.55,2.58,0.19,1.25,0.22,0.22,0.05,1.0
-As_Sb_S_Se_Se,33.0,51.0,16.0,34.0,34.0,2.18,2.05,2.58,2.55,2.55,0.19,0.4,0.05,0.22,0.22,1.0
-As_Bi_S_Se_Te,33.0,83.0,16.0,34.0,52.0,2.18,2.02,2.58,2.55,2.12,0.19,1.25,0.05,0.22,0.49,1.0
-As_Sb_S_Se_S,33.0,51.0,16.0,34.0,16.0,2.18,2.05,2.58,2.55,2.58,0.19,0.4,0.05,0.22,0.05,1.0
-As_As_Te_Te_S,33.0,33.0,52.0,52.0,16.0,2.18,2.18,2.12,2.12,2.58,0.19,0.19,0.49,0.49,0.05,1.0
-As_Bi_S_Te_S,33.0,83.0,16.0,52.0,16.0,2.18,2.02,2.58,2.12,2.58,0.19,1.25,0.05,0.49,0.05,1.0
-Sb_As_Se_Se_Se,51.0,33.0,34.0,34.0,34.0,2.05,2.18,2.55,2.55,2.55,0.4,0.19,0.22,0.22,0.22,1.0
-Sb_Sb_S_Te_Se,51.0,51.0,16.0,52.0,34.0,2.05,2.05,2.58,2.12,2.55,0.4,0.4,0.05,0.49,0.22,1.0
-Sb_Bi_S_S_Te,51.0,83.0,16.0,16.0,52.0,2.05,2.02,2.58,2.58,2.12,0.4,1.25,0.05,0.05,0.49,1.0
-Sb_As_Te_Te_S,51.0,33.0,52.0,52.0,16.0,2.05,2.18,2.12,2.12,2.58,0.4,0.19,0.49,0.49,0.05,1.0
-Bi_As_Se_Se_Se,83.0,33.0,34.0,34.0,34.0,2.02,2.18,2.55,2.55,2.55,1.25,0.19,0.22,0.22,0.22,1.0
-Sb_Sb_Se_S_S,51.0,51.0,34.0,16.0,16.0,2.05,2.05,2.55,2.58,2.58,0.4,0.4,0.22,0.05,0.05,1.0
-As_As_Se_Se_S,33.0,33.0,34.0,34.0,16.0,2.18,2.18,2.55,2.55,2.58,0.19,0.19,0.22,0.22,0.05,1.0
-Sb_As_Se_S_S,51.0,33.0,34.0,16.0,16.0,2.05,2.18,2.55,2.58,2.58,0.4,0.19,0.22,0.05,0.05,1.0
-Sb_Bi_Se_S_Se,51.0,83.0,34.0,16.0,34.0,2.05,2.02,2.55,2.58,2.55,0.4,1.25,0.22,0.05,0.22,1.0
-Sb_Bi_Se_S_S,51.0,83.0,34.0,16.0,16.0,2.05,2.02,2.55,2.58,2.58,0.4,1.25,0.22,0.05,0.05,1.0
-Sb_Sb_S_S_S,51.0,51.0,16.0,16.0,16.0,2.05,2.05,2.58,2.58,2.58,0.4,0.4,0.05,0.05,0.05,1.0
-Bi_Sb_S_Se_S,83.0,51.0,16.0,34.0,16.0,2.02,2.05,2.58,2.55,2.58,1.25,0.4,0.05,0.22,0.05,1.0
-Bi_As_Te_S_S,83.0,33.0,52.0,16.0,16.0,2.02,2.18,2.12,2.58,2.58,1.25,0.19,0.49,0.05,0.05,1.0
-Sb_Sb_Se_S_Se,51.0,51.0,34.0,16.0,34.0,2.05,2.05,2.55,2.58,2.55,0.4,0.4,0.22,0.05,0.22,1.0
-Sb_Bi_Se_S_Te,51.0,83.0,34.0,16.0,52.0,2.05,2.02,2.55,2.58,2.12,0.4,1.25,0.22,0.05,0.49,1.0
-Sb_As_Te_S_S,51.0,33.0,52.0,16.0,16.0,2.05,2.18,2.12,2.58,2.58,0.4,0.19,0.49,0.05,0.05,1.0
-As_Bi_S_Se_Se,33.0,83.0,16.0,34.0,34.0,2.18,2.02,2.58,2.55,2.55,0.19,1.25,0.05,0.22,0.22,1.0
-Bi_Sb_Se_S_S,83.0,51.0,34.0,16.0,16.0,2.02,2.05,2.55,2.58,2.58,1.25,0.4,0.22,0.05,0.05,1.0
-As_As_Te_Se_S,33.0,33.0,52.0,34.0,16.0,2.18,2.18,2.12,2.55,2.58,0.19,0.19,0.49,0.22,0.05,1.0
-As_Sb_Te_Te_S,33.0,51.0,52.0,52.0,16.0,2.18,2.05,2.12,2.12,2.58,0.19,0.4,0.49,0.49,0.05,1.0
-Bi_Sb_S_S_Se,83.0,51.0,16.0,16.0,34.0,2.02,2.05,2.58,2.58,2.55,1.25,0.4,0.05,0.05,0.22,1.0
-Sb_Sb_Te_Se_S,51.0,51.0,52.0,34.0,16.0,2.05,2.05,2.12,2.55,2.58,0.4,0.4,0.49,0.22,0.05,1.0
-Sb_Sb_Se_Te_S,51.0,51.0,34.0,52.0,16.0,2.05,2.05,2.55,2.12,2.58,0.4,0.4,0.22,0.49,0.05,1.0
-Bi_Bi_S_S_S,83.0,83.0,16.0,16.0,16.0,2.02,2.02,2.58,2.58,2.58,1.25,1.25,0.05,0.05,0.05,1.0
-As_As_Te_Te_Se,33.0,33.0,52.0,52.0,34.0,2.18,2.18,2.12,2.12,2.55,0.19,0.19,0.49,0.49,0.22,1.0
+# Material,Class,Z_A (nuc_charge) ,Z_B (nuc_charge) ,period_A,period_B,IP_A (eV_IP) ,IP_B (eV_IP) ,EA_A (eV_IP),EA_B (eV_IP) ,E_HOMO_A (eV) ,E_HOMO_B (eV) ,E_LUMO_A (eV),E_LUMO_B (eV) ,r_s_A ,r_s_B ,r_p_A ,r_p_B ,r_d_A ,r_d_B,r_sigma ,r_pi
+AgBr,0,47,35,5,4,-8.0580997467,-12.649600029,-1.66659998894,-3.73930001259,-4.71000003815,-8.00100040436,-0.479000002146,0.708000004292,1.32000005245,0.75,1.87999999523,0.879999995232,2.97000002861,1.87000000477,1.570000052448,0.689999938012
+AgCl,0,47,17,5,3,-8.0580997467,-13.9018001556,-1.66659998894,-3.97079992294,-4.71000003815,-8.69999980927,-0.479000002146,0.574000000954,1.32000005245,0.680000007153,1.87999999523,0.759999990463,2.97000002861,1.66999995708,1.760000050064,0.63999992609
+AgF,0,47,9,5,2,-8.0580997467,-19.4043006897,-1.66659998894,-4.27349996567,-4.71000003815,-11.2939996719,-0.479000002146,1.25100004673,1.32000005245,0.409999996424,1.87999999523,0.370000004768,2.97000002861,1.42999994755,2.420000046488,0.599999934436
+AgI,1,47,53,5,5,-8.0580997467,-11.2571001053,-1.66659998894,-3.5134999752,-4.71000003815,-7.23600006104,-0.479000002146,0.212999999523,1.32000005245,0.899999976158,1.87999999523,1.07000005245,2.97000002861,1.72000002861,1.230000019072,0.730000019072
+AlAs,1,13,33,3,4,-5.78049993515,-9.26189994812,-0.3125,-1.83920001984,-2.78399991989,-5.34100008011,0.694999992847,0.0640000030398,1.09000003338,0.850000023842,1.38999998569,1.03999996185,1.94000005722,2.01999998093,0.590000033378,0.489999890318
+AlN,1,13,7,3,2,-5.78049993515,-13.5852003098,-0.3125,-1.86749994755,-2.78399991989,-7.2389998436,0.694999992847,3.0569999218,1.09000003338,0.540000021458,1.38999998569,0.509999990463,1.94000005722,1.53999996185,1.430000007149,0.329999983305
+AlP,1,13,15,3,3,-5.78049993515,-9.75059986115,-0.3125,-1.91999995708,-2.78399991989,-5.59600019455,0.694999992847,0.182999998331,1.09000003338,0.829999983311,1.38999998569,0.97000002861,1.94000005722,1.76999998093,0.680000007149,0.439999997609
+AlSb,1,13,51,3,5,-5.78049993515,-8.46829986572,-0.3125,-1.84669995308,-2.78399991989,-4.99100017548,0.694999992847,0.104999996722,1.09000003338,1,1.38999998569,1.23000001907,1.94000005722,2.05999994278,0.25,0.52999997138
+AsGa,1,31,33,4,4,-5.81820011139,-9.26189994812,-0.108099997044,-1.83920001984,-2.73200011253,-5.34100008011,0.129999995232,0.0640000030398,0.990000009537,0.850000023842,1.33000004292,1.03999996185,2.16000008583,2.01999998093,0.430000066765,0.529999971391
+AsB,1,5,33,2,4,-8.18999958038,-9.26189994812,-0.107400000095,-1.83920001984,-3.71499991417,-5.34100008011,2.24799990654,0.0640000030398,0.810000002384,0.850000023842,0.829999983311,1.03999996185,1.95000004768,2.01999998093,0.249999999997,0.209999918935
+BN,1,5,7,2,2,-8.18999958038,-13.5852003098,-0.107400000095,-1.86749994755,-3.71499991417,-7.2389998436,2.24799990654,3.0569999218,0.810000002384,0.540000021458,0.829999983311,0.509999990463,1.95000004768,1.53999996185,0.589999973774,0.050000011922
+BP,1,5,15,2,3,-8.18999958038,-9.75059986115,-0.107400000095,-1.91999995708,-3.71499991417,-5.59600019455,2.24799990654,0.182999998331,0.810000002384,0.829999983311,0.829999983311,0.97000002861,1.95000004768,1.76999998093,0.160000026226,0.160000026226
+BSb,1,5,51,2,5,-8.18999958038,-8.46829986572,-0.107400000095,-1.84669995308,-3.71499991417,-4.99100017548,2.24799990654,0.104999996722,0.810000002384,1,0.829999983311,1.23000001907,1.95000004768,2.05999994278,0.590000033375,0.249999999997
+BaO,0,56,8,6,2,-5.51569986343,-16.4332008362,0.277999997139,-3.00589990616,-3.34599995613,-9.19699954987,-2.1289999485,2.54099988937,2.15000009537,0.460000008345,2.63000011444,0.430000007153,1.35000002384,2.22000002861,3.890000194312,0.510000020262
+BaS,0,56,16,6,3,-5.51569986343,-11.7951002121,0.277999997139,-2.84489989281,-3.34599995613,-7.10599994659,-2.1289999485,0.64200001955,2.15000009537,0.740000009537,2.63000011444,0.850000023842,1.35000002384,2.36999988556,3.190000176431,0.590000033375
+BaSe,0,56,34,6,4,-5.51569986343,-10.9460000992,0.277999997139,-2.75099992752,-3.34599995613,-6.65399980545,-2.1289999485,1.31599998474,2.15000009537,0.800000011921,2.63000011444,0.949999988079,1.35000002384,2.18000006676,3.03000020981,0.629999995228
+BaTe,0,56,52,6,5,-5.51569986343,-9.86670017242,0.277999997139,-2.66599988937,-3.34599995613,-6.10900020599,-2.1289999485,0.0989999994636,2.15000009537,0.939999997616,2.63000011444,1.13999998569,1.35000002384,1.83000004292,2.700000226504,0.680000007144
+BeO,1,4,8,2,2,-9.459400177,-16.4332008362,0.630500018597,-3.00589990616,-5.59999990463,-9.19699954987,-2.09800004959,2.54099988937,1.08000004292,0.460000008345,1.21000003815,0.430000007153,2.88000011444,2.22000002861,1.400000065572,0.159999996422
+BeS,1,4,16,2,3,-9.459400177,-11.7951002121,0.630500018597,-2.84489989281,-5.59999990463,-7.10599994659,-2.09800004959,0.64200001955,1.08000004292,0.740000009537,1.21000003815,0.850000023842,2.88000011444,2.36999988556,0.700000047691,0.240000009535
+BeSe,1,4,34,2,4,-9.459400177,-10.9460000992,0.630500018597,-2.75099992752,-5.59999990463,-6.65399980545,-2.09800004959,1.31599998474,1.08000004292,0.800000011921,1.21000003815,0.949999988079,2.88000011444,2.18000006676,0.54000008107,0.279999971388
+BeTe,1,4,52,2,5,-9.459400177,-9.86670017242,0.630500018597,-2.66599988937,-5.59999990463,-6.10900020599,-2.09800004959,0.0989999994636,1.08000004292,0.939999997616,1.21000003815,1.13999998569,2.88000011444,1.83000004292,0.210000097764,0.329999983304
+C2,1,6,6,2,2,-10.8516998291,-10.8516998291,-0.87239998579,-0.87239998579,-5.41599988937,-5.41599988937,1.99199998379,1.99199998379,0.639999985695,0.639999985695,0.629999995232,0.629999995232,1.62999999523,1.62999999523,0,0.019999980926
+CaO,0,20,8,4,2,-6.4279999733,-16.4332008362,0.303900003433,-3.00589990616,-3.86400008202,-9.19699954987,-2.132999897,2.54099988937,1.75999999046,0.460000008345,2.31999993324,0.430000007153,0.680000007153,2.22000002861,3.189999908202,0.589999943972
+CaS,0,20,16,4,3,-6.4279999733,-11.7951002121,0.303900003433,-2.84489989281,-3.86400008202,-7.10599994659,-2.132999897,0.64200001955,1.75999999046,0.740000009537,2.31999993324,0.850000023842,0.680000007153,2.36999988556,2.489999890321,0.669999957085
+CaSe,0,20,34,4,4,-6.4279999733,-10.9460000992,0.303900003433,-2.75099992752,-3.86400008202,-6.65399980545,-2.132999897,1.31599998474,1.75999999046,0.800000011921,2.31999993324,0.949999988079,0.680000007153,2.18000006676,2.3299999237,0.709999918938
+CaTe,0,20,52,4,5,-6.4279999733,-9.86670017242,0.303900003433,-2.66599988937,-3.86400008202,-6.10900020599,-2.132999897,0.0989999994636,1.75999999046,0.939999997616,2.31999993324,1.13999998569,0.680000007153,1.83000004292,1.999999940394,0.759999930854
+CdO,0,48,8,5,2,-9.5813999176,-16.4332008362,0.838699996471,-3.00589990616,-5.95200014114,-9.19699954987,-1.30900001526,2.54099988937,1.23000001907,0.460000008345,1.74000000954,0.430000007153,2.59999990463,2.22000002861,2.080000013112,0.539999991662
+CdS,1,48,16,5,3,-9.5813999176,-11.7951002121,0.838699996471,-2.84489989281,-5.95200014114,-7.10599994659,-1.30900001526,0.64200001955,1.23000001907,0.740000009537,1.74000000954,0.850000023842,2.59999990463,2.36999988556,1.379999995231,0.620000004775
+CdSe,1,48,34,5,4,-9.5813999176,-10.9460000992,0.838699996471,-2.75099992752,-5.95200014114,-6.65399980545,-1.30900001526,1.31599998474,1.23000001907,0.800000011921,1.74000000954,0.949999988079,2.59999990463,2.18000006676,1.22000002861,0.659999966628
+CdTe,1,48,52,5,5,-9.5813999176,-9.86670017242,0.838699996471,-2.66599988937,-5.95200014114,-6.10900020599,-1.30900001526,0.0989999994636,1.23000001907,0.939999997616,1.74000000954,1.13999998569,2.59999990463,1.83000004292,0.890000045304,0.709999978544
+BrCs,0,55,35,6,4,-4.00619983673,-12.649600029,-0.569599986076,-3.73930001259,-2.22000002861,-8.00100040436,-0.547999978065,0.708000004292,2.46000003815,0.75,3.16000008583,0.879999995232,1.97000002861,1.87000000477,3.990000128748,0.830000042912
+ClCs,0,55,17,6,3,-4.00619983673,-13.9018001556,-0.569599986076,-3.97079992294,-2.22000002861,-8.69999980927,-0.547999978065,0.574000000954,2.46000003815,0.680000007153,3.16000008583,0.759999990463,1.97000002861,1.66999995708,4.180000126364,0.78000003099
+CsF,0,55,9,6,2,-4.00619983673,-19.4043006897,-0.569599986076,-4.27349996567,-2.22000002861,-11.2939996719,-0.547999978065,1.25100004673,2.46000003815,0.409999996424,3.16000008583,0.370000004768,1.97000002861,1.42999994755,4.840000122788,0.740000039336
+CsI,0,55,53,6,5,-4.00619983673,-11.2571001053,-0.569599986076,-3.5134999752,-2.22000002861,-7.23600006104,-0.547999978065,0.212999999523,2.46000003815,0.899999976158,3.16000008583,1.07000005245,1.97000002861,1.72000002861,3.650000095372,0.870000123972
+BrCu,1,29,35,4,4,-8.38879966736,-12.649600029,-1.6384999752,-3.73930001259,-4.85599994659,-8.00100040436,-0.64099997282,0.708000004292,1.20000004768,0.75,1.67999994755,0.879999995232,2.57999992371,1.87000000477,1.249999999998,0.609999895102
+ClCu,1,29,17,4,3,-8.38879966736,-13.9018001556,-1.6384999752,-3.97079992294,-4.85599994659,-8.69999980927,-0.64099997282,0.574000000954,1.20000004768,0.680000007153,1.67999994755,0.759999990463,2.57999992371,1.66999995708,1.439999997614,0.55999988318
+CuF,0,29,9,4,2,-8.38879966736,-19.4043006897,-1.6384999752,-4.27349996567,-4.85599994659,-11.2939996719,-0.64099997282,1.25100004673,1.20000004768,0.409999996424,1.67999994755,0.370000004768,2.57999992371,1.42999994755,2.099999994038,0.519999891526
+CuI,1,29,53,4,5,-8.38879966736,-11.2571001053,-1.6384999752,-3.5134999752,-4.85599994659,-7.23600006104,-0.64099997282,0.212999999523,1.20000004768,0.899999976158,1.67999994755,1.07000005245,2.57999992371,1.72000002861,0.909999966622,0.649999976162
+GaN,1,31,7,4,2,-5.81820011139,-13.5852003098,-0.108099997044,-1.86749994755,-2.73200011253,-7.2389998436,0.129999995232,3.0569999218,0.990000009537,0.540000021458,1.33000004292,0.509999990463,2.16000008583,1.53999996185,1.270000040536,0.370000064378
+GaP,1,31,15,4,3,-5.81820011139,-9.75059986115,-0.108099997044,-1.91999995708,-2.73200011253,-5.59600019455,0.129999995232,0.182999998331,0.990000009537,0.829999983311,1.33000004292,0.97000002861,2.16000008583,1.76999998093,0.520000040536,0.480000078682
+GaSb,1,31,51,4,5,-5.81820011139,-8.46829986572,-0.108099997044,-1.84669995308,-2.73200011253,-4.99100017548,0.129999995232,0.104999996722,0.990000009537,1,1.33000004292,1.23000001907,2.16000008583,2.05999994278,0.090000033387,0.570000052453
+Ge2,1,32,32,4,4,-7.56699991226,-7.56699991226,-0.949000000954,-0.949000000954,-4.04600000381,-4.04600000381,2.17499995232,2.17499995232,0.920000016689,0.920000016689,1.15999996662,1.15999996662,2.36999988556,2.36999988556,0,0.479999899862
+CGe,1,32,6,4,2,-7.56699991226,-10.8516998291,-0.949000000954,-0.87239998579,-4.04600000381,-5.41599988937,2.17499995232,1.99199998379,0.920000016689,0.639999985695,1.15999996662,0.629999995232,2.36999988556,1.62999999523,0.810000002382,0.249999940394
+GeSi,1,32,14,4,3,-7.56699991226,-7.75769996643,-0.949000000954,-0.992999970913,-4.04600000381,-4.16300010681,2.17499995232,0.439999997616,0.920000016689,0.939999997616,1.15999996662,1.12999999523,2.36999988556,1.88999998569,0.009999990463,0.429999947545
+AsIn,1,49,33,5,4,-5.53739976883,-9.26189994812,-0.256300002337,-1.83920001984,-2.6970000267,-5.34100008011,0.368000000715,0.0640000030398,1.12999999523,0.850000023842,1.5,1.03999996185,3.1099998951,2.01999998093,0.740000009538,0.559999942778
+InN,1,49,7,5,2,-5.53739976883,-13.5852003098,-0.256300002337,-1.86749994755,-2.6970000267,-7.2389998436,0.368000000715,3.0569999218,1.12999999523,0.540000021458,1.5,0.509999990463,3.1099998951,1.53999996185,1.579999983309,0.400000035765
+InP,1,49,15,5,3,-5.53739976883,-9.75059986115,-0.256300002337,-1.91999995708,-2.6970000267,-5.59600019455,0.368000000715,0.182999998331,1.12999999523,0.829999983311,1.5,0.97000002861,3.1099998951,1.76999998093,0.829999983309,0.510000050069
+InSb,1,49,51,5,5,-5.53739976883,-8.46829986572,-0.256300002337,-1.84669995308,-2.6970000267,-4.99100017548,0.368000000715,0.104999996722,1.12999999523,1,1.5,1.23000001907,3.1099998951,2.05999994278,0.39999997616,0.60000002384
+BrK,0,19,35,4,4,-4.43319988251,-12.649600029,-0.621299982071,-3.73930001259,-2.42600011826,-8.00100040436,-0.697000026703,0.708000004292,2.13000011444,0.75,2.44000005722,0.879999995232,1.78999996185,1.87000000477,2.940000176428,0.439999938012
+ClK,0,19,17,4,3,-4.43319988251,-13.9018001556,-0.621299982071,-3.97079992294,-2.42600011826,-8.69999980927,-0.697000026703,0.574000000954,2.13000011444,0.680000007153,2.44000005722,0.759999990463,1.78999996185,1.66999995708,3.130000174044,0.38999992609
+FK,0,19,9,4,2,-4.43319988251,-19.4043006897,-0.621299982071,-4.27349996567,-2.42600011826,-11.2939996719,-0.697000026703,1.25100004673,2.13000011444,0.409999996424,2.44000005722,0.370000004768,1.78999996185,1.42999994755,3.790000170468,0.349999934436
+IK,0,19,53,4,5,-4.43319988251,-11.2571001053,-0.621299982071,-3.5134999752,-2.42600011826,-7.23600006104,-0.697000026703,0.212999999523,2.13000011444,0.899999976158,2.44000005722,1.07000005245,1.78999996185,1.72000002861,2.600000143052,0.480000019072
+BrLi,0,3,35,2,4,-5.32910013199,-12.649600029,-0.698099970818,-3.73930001259,-2.87400007248,-8.00100040436,-0.977999985218,0.708000004292,1.64999997616,0.75,2,0.879999995232,6.92999982834,1.87000000477,2.019999980928,0.480000019072
+ClLi,0,3,17,2,3,-5.32910013199,-13.9018001556,-0.698099970818,-3.97079992294,-2.87400007248,-8.69999980927,-0.977999985218,0.574000000954,1.64999997616,0.680000007153,2,0.759999990463,6.92999982834,1.66999995708,2.209999978544,0.43000000715
+FLi,0,3,9,2,2,-5.32910013199,-19.4043006897,-0.698099970818,-4.27349996567,-2.87400007248,-11.2939996719,-0.977999985218,1.25100004673,1.64999997616,0.409999996424,2,0.370000004768,6.92999982834,1.42999994755,2.869999974968,0.390000015496
+ILi,0,3,53,2,5,-5.32910013199,-11.2571001053,-0.698099970818,-3.5134999752,-2.87400007248,-7.23600006104,-0.977999985218,0.212999999523,1.64999997616,0.899999976158,2,1.07000005245,6.92999982834,1.72000002861,1.679999947552,0.520000100132
+MgO,0,12,8,3,2,-8.03709983826,-16.4332008362,0.692499995232,-3.00589990616,-4.78200006485,-9.19699954987,-1.35800004005,2.54099988937,1.33000004292,0.460000008345,1.89999997616,0.430000007153,3.17000007629,2.22000002861,2.340000003582,0.599999934432
+MgS,0,12,16,3,3,-8.03709983826,-11.7951002121,0.692499995232,-2.84489989281,-4.78200006485,-7.10599994659,-1.35800004005,0.64200001955,1.33000004292,0.740000009537,1.89999997616,0.850000023842,3.17000007629,2.36999988556,1.639999985701,0.679999947545
+MgSe,0,12,34,3,4,-8.03709983826,-10.9460000992,0.692499995232,-2.75099992752,-4.78200006485,-6.65399980545,-1.35800004005,1.31599998474,1.33000004292,0.800000011921,1.89999997616,0.949999988079,3.17000007629,2.18000006676,1.48000001908,0.719999909398
+MgTe,0,12,52,3,5,-8.03709983826,-9.86670017242,0.692499995232,-2.66599988937,-4.78200006485,-6.10900020599,-1.35800004005,0.0989999994636,1.33000004292,0.939999997616,1.89999997616,1.13999998569,3.17000007629,1.83000004292,1.150000035774,0.769999921314
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diff --git a/docs/tutorial/classification/sisso.json b/docs/tutorial/classification/sisso.json
index be0bd599..d7bba5e1 100644
--- a/docs/tutorial/classification/sisso.json
+++ b/docs/tutorial/classification/sisso.json
@@ -1,5 +1,5 @@
{
- "data_file": "data.csv",
+ "data_file": "data_class.csv",
"property_key": "Class",
"desc_dim": 2,
"n_sis_select": 20,
diff --git a/docs/tutorial/classification/sissopp.png b/docs/tutorial/classification/sissopp.png
index 2cacf0e1018fad349ddab4c235930940cfc2f9ba..f9dad995091882e80b55fba1cd8580a4a189e284 100644
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--
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