Initialize

First path append line enables importation of qcdb module. Second line finds databases, e.g., S22.py.


In [1]:
import sys
sys.path.append('/Users/loriab/linux/qcdb')
sys.path.append('/Users/loriab/linux/qcdb/databases')
import qcdb

Part I: qcdb.Molecule

Any psi4 format will do: Cartesian, Z-Matrix, read from xyz file


In [2]:
mymol = qcdb.Molecule("""
O 0.0 0.0 0.0
H 1.0 0.0 0.0
H 0.0 1.0 0.0
--
O_special -2.0 -2.0 0.0
H -3.0 -2.0 0.0
H -2.0 -3.0 0.0
#no_com
#no_reorient
""")

mymol.update_geometry()
mymol.print_out()


    Molecular point group: d2h
    Full point group: D2h

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z       
    ------------   -----------------  -----------------  -----------------
           O          1.414213562373     0.000000000000     0.000000000000
           H          2.121320343560    -0.707106781187     0.000000000000
           H          2.121320343560     0.707106781187     0.000000000000
           O         -1.414213562373    -0.000000000000     0.000000000000
           H         -2.121320343560     0.707106781187     0.000000000000
           H         -2.121320343560    -0.707106781187     0.000000000000



In [3]:
print '\n<<<  full  >>>'
print 'Natom:', mymol.natom()
print 'symm', mymol.schoenflies_symbol()
print 'mass of O:', mymol.mass(3)
print 'symbol of O:', mymol.symbol(3)
print 'label of O:', mymol.label(3)
print 'posn of O:', mymol.xyz(3)
mymol.rotate([[0,-1,0],[-1,0,0],[0,0,1]])
print 'posn of O:', mymol.xyz(3)


<<<  full  >>>
Natom: 6
symm d2h
mass of O: 15.9949146196
symbol of O: O
label of O: O_SPECIAL
posn of O: [-2.672476326297738, -4.091049473497003e-17, 0.0]
posn of O: [4.091049473497003e-17, 2.672476326297738, 0.0]

In [4]:
monoBcp = mymol.extract_subsets(2,[1])
monoBcp.print_out()


    Molecular point group: c2v
    Full point group: C2v

    Geometry (in Angstrom), charge = 0, multiplicity = 1:

       Center              X                  Y                   Z       
    ------------   -----------------  -----------------  -----------------
           O(Gh)      0.000000000000     0.000000000000    -1.414213562373
           H(Gh)      0.707106781187     0.000000000000    -2.121320343560
           H(Gh)     -0.707106781187    -0.000000000000    -2.121320343560
           O          0.000000000000    -0.000000000000     1.414213562373
           H         -0.707106781187    -0.000000000000     2.121320343560
           H          0.707106781187     0.000000000000     2.121320343560



In [5]:
print '\n<<<  monoB  >>>'
print 'Natom:', monoBcp.natom()
print 'Nfrags:', monoBcp.nfragments()
print 'Nfrags active:', monoBcp.nactive_fragments()
print 'symm', monoBcp.schoenflies_symbol()


<<<  monoB  >>>
Natom: 6
Nfrags: 2
Nfrags active: 1
symm c2v

In [6]:
# Canopy restricts PATH, so need to reset it to find dftd3 executable
import os
os.environ["PATH"] += os.pathsep + '/Users/loriab/bin'

In [7]:
print '\n<<<  dash-d  >>>'
E, G = mymol.run_dftd3('b97-d', 'd2')
print 'b97-d2', E
E, G = mymol.run_dftd3('b3lyp', 'd3bj')
print 'b3lyp-d3bj', E


<<<  dash-d  >>>
b97-d2 -0.00084939
b3lyp-d3bj -0.00172919

In [8]:
print '\n<<<  qchem  >>>'
print monoBcp.format_molecule_for_qchem()


<<<  qchem  >>>
$molecule
0 1 
Gh    0.000000000000    0.000000000000   -1.414213562373
Gh    0.707106781187    0.000000000000   -2.121320343560
Gh   -0.707106781187   -0.000000000000   -2.121320343560
 O    0.000000000000   -0.000000000000    1.414213562373
 H   -0.707106781187   -0.000000000000    2.121320343560
 H    0.707106781187    0.000000000000    2.121320343560
$end


In [9]:
print '\n<<<  nwchem  >>>'
print monoBcp.format_molecule_for_nwchem()


<<<  nwchem  >>>
0 1 
 BqO    0.000000000000    0.000000000000   -1.414213562373
 BqH    0.707106781187    0.000000000000   -2.121320343560
 BqH   -0.707106781187   -0.000000000000   -2.121320343560
   O    0.000000000000   -0.000000000000    1.414213562373
   H   -0.707106781187   -0.000000000000    2.121320343560
   H    0.707106781187    0.000000000000    2.121320343560


In [10]:
print '\n<<<  molpro  >>>'
print monoBcp.format_molecule_for_molpro()


<<<  molpro  >>>
angstrom
geometry={
 O    0.000000000000    0.000000000000   -1.414213562373
 H    0.707106781187    0.000000000000   -2.121320343560
 H   -0.707106781187   -0.000000000000   -2.121320343560
 O    0.000000000000   -0.000000000000    1.414213562373
 H   -0.707106781187   -0.000000000000    2.121320343560
 H    0.707106781187    0.000000000000    2.121320343560
}

SET,CHARGE=0
SET,SPIN=0
dummy,1,2,3


In [11]:
print '\n<<<  cfour  >>>'
print monoBcp.format_molecule_for_cfour()[0]


<<<  cfour  >>>
auto-generated by qcdb from molecule 
GH    0.000000000000    0.000000000000   -1.414213562373
GH    0.707106781187    0.000000000000   -2.121320343560
GH   -0.707106781187   -0.000000000000   -2.121320343560
O     0.000000000000   -0.000000000000    1.414213562373
H    -0.707106781187   -0.000000000000    2.121320343560
H     0.707106781187    0.000000000000    2.121320343560



In [12]:
# where to find psi4 basis files
os.environ["PSIDATADIR"] = os.pathsep + '/Users/loriab/linux/psihub/master/psi4/lib'
print '\n<<<  basis sets  >>>'
bigbas = qcdb.libmintsbasisset.BasisSet.pyconstruct(mymol, "BASIS", "aug-cc-pvtz")
ltlbas = qcdb.libmintsbasisset.BasisSet.pyconstruct(mymol, "BASIS", "may-cc-pvtz")


<<<  basis sets  >>>
   => Loading Basis Set <=

    Role: BASIS
    Keyword: BASIS
    Name: aug-cc-pvtz
    atoms 1, 4     entry O          line   313 file /Users/loriab/linux/psihub/master/psi4/lib/basis/aug-cc-pvtz.gbs
    atoms 2-3, 5-6 entry H          line    34 file /Users/loriab/linux/psihub/master/psi4/lib/basis/aug-cc-pvtz.gbs

   => Loading Basis Set <=

    Role: BASIS
    Keyword: BASIS
    Name: may-cc-pvtz
    atoms 1, 4     entry O          line   281 file /Users/loriab/linux/psihub/master/psi4/lib/basis/may-cc-pvtz.gbs
    atoms 2-3, 5-6 entry H          line    34 file /Users/loriab/linux/psihub/master/psi4/lib/basis/may-cc-pvtz.gbs


In [13]:
print "bigbas nao():", bigbas.nao(), "nbf():", bigbas.nbf()
print "ltlbas nao():", ltlbas.nao(), "nbf():", ltlbas.nbf()


bigbas nao(): 210 nbf(): 184
ltlbas nao(): 138 nbf(): 124

Part II: qcdb.Database()


In [14]:
mydb = qcdb.Database('s22')
print mydb


Database S22: Unparsed attributes ['DATA']
  ==> S22 Database <==

  Reagents:             ['S22-8-monoB-CP', 'S22-9-monoB-CP', 'S22-2-monoB-CP', 'S22-12-dimer', 'S22-1-monoB-unCP', 'S22-2-monoB-unCP', 'S22-12-monoB-unCP', 'S22-15-monoB-CP', 'S22-3-dimer', 'S22-18-monoA-unCP', 'S22-8-dimer', 'S22-2-monoA-CP', 'S22-2-dimer', 'S22-10-monoB-CP', 'S22-6-monoB-unCP', 'S22-15-monoA-unCP', 'S22-10-monoA-CP', 'S22-22-monoB-unCP', 'S22-8-monoA-unCP', 'S22-21-monoB-unCP', 'S22-14-monoB-CP', 'S22-16-monoB-CP', 'S22-12-monoA-unCP', 'S22-5-monoA-unCP', 'S22-7-monoB-CP', 'S22-1-dimer', 'S22-4-monoB-unCP', 'S22-1-monoA-unCP', 'S22-7-monoB-unCP', 'S22-19-dimer', 'S22-20-dimer', 'S22-17-monoA-unCP', 'S22-18-monoA-CP', 'S22-11-monoB-CP', 'S22-2-monoA-unCP', 'S22-20-monoB-CP', 'S22-4-monoA-unCP', 'S22-8-monoA-CP', 'S22-14-dimer', 'S22-13-monoB-CP', 'S22-19-monoA-unCP', 'S22-6-monoB-CP', 'S22-4-dimer', 'S22-11-monoB-unCP', 'S22-20-monoA-CP', 'S22-12-monoA-CP', 'S22-17-monoB-CP', 'S22-8-monoB-unCP', 'S22-22-monoB-CP', 'S22-22-dimer', 'S22-15-monoB-unCP', 'S22-13-monoA-CP', 'S22-7-monoA-CP', 'S22-11-dimer', 'S22-13-dimer', 'S22-15-dimer', 'S22-18-dimer', 'S22-19-monoB-CP', 'S22-21-monoB-CP', 'S22-3-monoB-CP', 'S22-21-dimer', 'S22-18-monoB-CP', 'S22-11-monoA-CP', 'S22-13-monoA-unCP', 'S22-20-monoB-unCP', 'S22-10-monoA-unCP', 'S22-20-monoA-unCP', 'S22-14-monoA-CP', 'S22-9-monoB-unCP', 'S22-4-monoA-CP', 'S22-16-monoB-unCP', 'S22-3-monoA-unCP', 'S22-3-monoA-CP', 'S22-21-monoA-unCP', 'S22-6-monoA-CP', 'S22-17-monoA-CP', 'S22-14-monoB-unCP', 'S22-1-monoA-CP', 'S22-22-monoA-CP', 'S22-16-dimer', 'S22-19-monoB-unCP', 'S22-10-monoB-unCP', 'S22-16-monoA-CP', 'S22-17-dimer', 'S22-19-monoA-CP', 'S22-15-monoA-CP', 'S22-13-monoB-unCP', 'S22-7-monoA-unCP', 'S22-12-monoB-CP', 'S22-5-monoB-CP', 'S22-9-monoA-CP', 'S22-11-monoA-unCP', 'S22-9-dimer', 'S22-4-monoB-CP', 'S22-22-monoA-unCP', 'S22-14-monoA-unCP', 'S22-6-monoA-unCP', 'S22-21-monoA-CP', 'S22-7-dimer', 'S22-3-monoB-unCP', 'S22-9-monoA-unCP', 'S22-18-monoB-unCP', 'S22-17-monoB-unCP', 'S22-5-dimer', 'S22-1-monoB-CP', 'S22-5-monoB-unCP', 'S22-6-dimer', 'S22-16-monoA-unCP', 'S22-5-monoA-CP', 'S22-10-dimer']
  Reactions:            [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22]
  Subsets:              ['mxddpp', 'large', 'dd', 'weak', 'weak_dd', 'water', 'default', 'weak_hb', 'weak_mx', 'hb', 's11', 'small', 'mx', 'mxddnp']



In [16]:
print mydb.hrgt['S22-7-dimer']


  ==> S22-7-dimer Reagent <==

  Tagline:              Adenine-Thymine Complex WC
  Comment:              None
  NRE:                  1365.232275
  Molecule:             
molecule mol {
       units Angstrom
       0 1
       N                0.934912440457    -0.027977933893    -0.378839156641
       C                1.673860740457    -0.035774433893     0.742484043359
       C                3.074692440457    -0.009445833893     0.599508643359
       C                3.564507840457     0.019546766107    -0.705934756641
       N                2.853047940457     0.025805266107    -1.840907156641
       C                1.548972940457     0.001259066107    -1.580748456641
       N                4.088479340457    -0.005440733893     1.529031043359
       C                5.182889040457     0.025399266107     0.787270043359
       N                4.929384040457     0.041242566107    -0.556674956641
       N                1.071514640457    -0.076534433893     1.939191443359
       H                0.879340440457     0.005028166107    -2.431518456641
       H                6.188156040457     0.037556366107     1.173934843359
       H                5.603433740457     0.064877666107    -1.303628656641
       H                0.058588440457    -0.042374333893     2.003970543359
       H                1.644276540457    -0.034737333893     2.761968343359
       --
       0 1
       N               -3.921275959543    -0.000962433893    -1.516313456641
       C               -4.613786359543     0.016907266107    -0.333599556641
       C               -3.991841759543     0.021936966107     0.866386243359
       C               -2.536239759543     0.007467266107     0.876724843359
       N               -1.925751459543    -0.011057133893    -0.363842356641
       C               -2.539692759543    -0.014945233893    -1.596183256641
       C               -4.710716159543     0.041339466107     2.173916143359
       O               -1.867576059543     0.011211466107     1.912135743359
       O               -1.941781359543    -0.029185633893    -2.657325856641
       H               -4.401820259543    -0.003605633893    -2.400439956641
       H               -0.883928559543    -0.021614633893    -0.378374456641
       H               -5.691025059543     0.026936866107    -0.422665856641
       H               -4.444031259543    -0.830255133893     2.769617943359
       H               -4.426808659543     0.918619966107     2.753078043359
       H               -5.788500159543     0.050555166107     2.024780443359
   
}



In [15]:
print mydb.hrxn[2]


  ==> 2 Reaction <==

  Database reaction:    S22-2
  Index:                2
  LaTeX representation: None
  Tagline:              HB-2 Water Dimer, CS
  Comment:              None
  Benchmark:            -4.989000
  Color:                0.76270276886
  Reaction matrix:
      default
         1  S22-2-dimer
        -1  S22-2-monoA-unCP
        -1  S22-2-monoB-unCP
      SA
         1  S22-2-dimer
      CP
         1  S22-2-dimer
        -1  S22-2-monoA-CP
        -1  S22-2-monoB-CP
  Data:
         -5.02  S220
         -5.07  S22A
         -4.99  S22B



In [17]:
print 'Items in s22 hb subset:', mydb.sset['hb'].keys()
print 'Benchmark for water:', mydb.hrxn[2].data[mydb.hrxn[2].benchmark].value
print 'original S22 value for water:', mydb.hrxn[2].data['S220'].value


Items in s22 hb subset: [1, 2, 3, 4, 5, 6, 7]
Benchmark for water: -4.989
original S22 value for water: -5.02

In [18]:
mydb.load_qcdata_byproject('dft')


Database S22: S22_dft load_dft results loaded

In [19]:
print mydb.hrxn[2]


  ==> 2 Reaction <==

  Database reaction:    S22-2
  Index:                2
  LaTeX representation: None
  Tagline:              HB-2 Water Dimer, CS
  Comment:              None
  Benchmark:            -4.989000
  Color:                0.76270276886
  Reaction matrix:
      default
         1  S22-2-dimer
        -1  S22-2-monoA-unCP
        -1  S22-2-monoB-unCP
      SA
         1  S22-2-dimer
      CP
         1  S22-2-dimer
        -1  S22-2-monoA-CP
        -1  S22-2-monoB-CP
  Data:
         -4.96  B2PLYP-unCP-adz
         -4.84  B2PLYP-unCP-atz
         -5.38  B2PLYPD2-unCP-adz
         -5.27  B2PLYPD2-unCP-atz
         -5.35  B2PLYPD3-unCP-adz
         -5.24  B2PLYPD3-unCP-atz
         -4.42  B3LYP-CP-adz
         -4.47  B3LYP-CP-atz
         -4.43  B3LYP-CP-dadz
         -4.48  B3LYP-CP-datz
         -4.52  B3LYP-CP-dz
         -4.53  B3LYP-CP-hadz
         -4.48  B3LYP-CP-hatz
         -4.50  B3LYP-CP-tz
         -4.82  B3LYP-unCP-6311pg_3df_2p_
         -4.65  B3LYP-unCP-adz
         -4.52  B3LYP-unCP-atz
         -4.70  B3LYP-unCP-dadz
         -4.55  B3LYP-unCP-datz
         -8.08  B3LYP-unCP-dz
         -4.93  B3LYP-unCP-hadz
         -4.57  B3LYP-unCP-hatz
         -6.05  B3LYP-unCP-tz
         -5.23  B3LYPD2-CP-adz
         -5.28  B3LYPD2-CP-atz
         -5.25  B3LYPD2-CP-dadz
         -5.29  B3LYPD2-CP-datz
         -5.33  B3LYPD2-CP-dz
         -5.34  B3LYPD2-CP-hadz
         -5.30  B3LYPD2-CP-hatz
         -5.32  B3LYPD2-CP-tz
         -5.64  B3LYPD2-unCP-6311pg_3df_2p_
         -5.46  B3LYPD2-unCP-adz
         -5.34  B3LYPD2-unCP-atz
         -5.51  B3LYPD2-unCP-dadz
         -5.37  B3LYPD2-unCP-datz
         -8.90  B3LYPD2-unCP-dz
         -5.74  B3LYPD2-unCP-hadz
         -5.38  B3LYPD2-unCP-hatz
         -6.87  B3LYPD2-unCP-tz
         -5.16  B3LYPD3-CP-adz
         -5.21  B3LYPD3-CP-atz
         -5.17  B3LYPD3-CP-dadz
         -5.22  B3LYPD3-CP-datz
         -5.26  B3LYPD3-CP-dz
         -5.27  B3LYPD3-CP-hadz
         -5.22  B3LYPD3-CP-hatz
         -5.24  B3LYPD3-CP-tz
         -5.56  B3LYPD3-unCP-6311pg_3df_2p_
         -5.39  B3LYPD3-unCP-adz
         -5.26  B3LYPD3-unCP-atz
         -5.44  B3LYPD3-unCP-dadz
         -5.29  B3LYPD3-unCP-datz
         -8.82  B3LYPD3-unCP-dz
         -5.67  B3LYPD3-unCP-hadz
         -5.31  B3LYPD3-unCP-hatz
         -6.79  B3LYPD3-unCP-tz
         -5.09  B3LYPXDM-unCP-adz
         -4.96  B3LYPXDM-unCP-atz
         -3.53  B97-unCP-adz
         -3.41  B97-unCP-atz
         -3.81  B97-unCP-hadz
         -3.43  B97-unCP-hatz
         -4.33  B970-CP-adz
         -4.37  B970-CP-atz
         -4.40  B970-CP-dz
         -4.44  B970-CP-hadz
         -4.38  B970-CP-hatz
         -4.37  B970-CP-tz
         -4.56  B970-unCP-adz
         -4.42  B970-unCP-atz
         -7.60  B970-unCP-dz
         -4.81  B970-unCP-hadz
         -4.46  B970-unCP-hatz
         -5.81  B970-unCP-tz
         -4.91  B970D2-CP-adz
         -4.95  B970D2-CP-atz
         -4.99  B970D2-CP-dz
         -5.02  B970D2-CP-hadz
         -4.96  B970D2-CP-hatz
         -4.95  B970D2-CP-tz
         -5.15  B970D2-unCP-adz
         -5.00  B970D2-unCP-atz
         -8.19  B970D2-unCP-dz
         -5.39  B970D2-unCP-hadz
         -5.04  B970D2-unCP-hatz
         -6.39  B970D2-unCP-tz
         -4.50  B97D2-unCP-adz
         -4.38  B97D2-unCP-atz
         -4.78  B97D2-unCP-hadz
         -4.40  B97D2-unCP-hatz
         -4.76  B97D3-unCP-adz
         -4.64  B97D3-unCP-atz
         -5.04  B97D3-unCP-hadz
         -4.66  B97D3-unCP-hatz
         -4.00  BP86-CP-adz
         -4.07  BP86-CP-atz
         -4.14  BP86-CP-dz
         -4.11  BP86-CP-hadz
         -4.09  BP86-CP-hatz
         -4.13  BP86-CP-tz
         -4.22  BP86-unCP-adz
         -4.13  BP86-unCP-atz
         -7.68  BP86-unCP-dz
         -4.50  BP86-unCP-hadz
         -4.17  BP86-unCP-hatz
         -5.66  BP86-unCP-tz
         -4.81  BP86D2-CP-adz
         -4.89  BP86D2-CP-atz
         -4.96  BP86D2-CP-dz
         -4.92  BP86D2-CP-hadz
         -4.90  BP86D2-CP-hatz
         -4.95  BP86D2-CP-tz
         -5.03  BP86D2-unCP-adz
         -4.94  BP86D2-unCP-atz
         -8.49  BP86D2-unCP-dz
         -5.32  BP86D2-unCP-hadz
         -4.98  BP86D2-unCP-hatz
         -6.48  BP86D2-unCP-tz
         -4.83  BP86D3-CP-adz
         -4.91  BP86D3-CP-atz
         -4.98  BP86D3-CP-dz
         -4.95  BP86D3-CP-hadz
         -4.93  BP86D3-CP-hatz
         -4.97  BP86D3-CP-tz
         -5.05  BP86D3-unCP-adz
         -4.97  BP86D3-unCP-atz
         -8.52  BP86D3-unCP-dz
         -5.34  BP86D3-unCP-hadz
         -5.01  BP86D3-unCP-hatz
         -6.50  BP86D3-unCP-tz
         -4.98  M052X-CP-adz
         -5.14  M052X-CP-atz
         -4.96  M052X-CP-dz
         -5.02  M052X-CP-hadz
         -5.14  M052X-CP-hatz
         -5.11  M052X-CP-tz
         -5.20  M052X-unCP-adz
         -5.23  M052X-unCP-atz
         -7.91  M052X-unCP-dz
         -5.36  M052X-unCP-hadz
         -5.21  M052X-unCP-hatz
         -6.19  M052X-unCP-tz
         -5.06  M052XD3-CP-adz
         -5.22  M052XD3-CP-atz
         -5.04  M052XD3-CP-dz
         -5.10  M052XD3-CP-hadz
         -5.22  M052XD3-CP-hatz
         -5.19  M052XD3-CP-tz
         -5.28  M052XD3-unCP-adz
         -5.31  M052XD3-unCP-atz
         -7.99  M052XD3-unCP-dz
         -5.44  M052XD3-unCP-hadz
         -5.29  M052XD3-unCP-hatz
         -6.27  M052XD3-unCP-tz
         -4.99  M062X-CP-adz
         -5.07  M062X-CP-atz
         -5.01  M062X-CP-dz
         -5.04  M062X-CP-hadz
         -5.09  M062X-CP-hatz
         -5.05  M062X-CP-tz
         -5.20  M062X-unCP-adz
         -5.15  M062X-unCP-atz
         -7.85  M062X-unCP-dz
         -5.36  M062X-unCP-hadz
         -5.15  M062X-unCP-hatz
         -6.22  M062X-unCP-tz
         -5.01  M062XD3-CP-adz
         -5.09  M062XD3-CP-atz
         -5.04  M062XD3-CP-dz
         -5.06  M062XD3-CP-hadz
         -5.11  M062XD3-CP-hatz
         -5.08  M062XD3-CP-tz
         -5.22  M062XD3-unCP-adz
         -5.18  M062XD3-unCP-atz
         -7.87  M062XD3-unCP-dz
         -5.38  M062XD3-unCP-hadz
         -5.18  M062XD3-unCP-hatz
         -6.25  M062XD3-unCP-tz
         -4.89  PBE-CP-adz
         -4.90  PBE-CP-atz
         -4.96  PBE-CP-dz
         -5.01  PBE-CP-hadz
         -4.93  PBE-CP-hatz
         -4.91  PBE-CP-tz
         -5.12  PBE-unCP-adz
         -4.96  PBE-unCP-atz
         -8.74  PBE-unCP-dz
         -5.43  PBE-unCP-hadz
         -5.02  PBE-unCP-hatz
         -6.65  PBE-unCP-tz
         -5.14  PBE0-unCP-adz
         -4.97  PBE0-unCP-atz
         -5.61  PBE0D2-unCP-adz
         -5.43  PBE0D2-unCP-atz
         -5.60  PBE0D3-unCP-adz
         -5.43  PBE0D3-unCP-atz
         -5.47  PBED2-CP-adz
         -5.49  PBED2-CP-atz
         -5.54  PBED2-CP-dz
         -5.59  PBED2-CP-hadz
         -5.51  PBED2-CP-hatz
         -5.49  PBED2-CP-tz
         -5.70  PBED2-unCP-adz
         -5.54  PBED2-unCP-atz
         -9.32  PBED2-unCP-dz
         -6.01  PBED2-unCP-hadz
         -5.60  PBED2-unCP-hatz
         -7.24  PBED2-unCP-tz
         -5.33  PBED3-CP-adz
         -5.35  PBED3-CP-atz
         -5.40  PBED3-CP-dz
         -5.45  PBED3-CP-hadz
         -5.37  PBED3-CP-hatz
         -5.35  PBED3-CP-tz
         -5.56  PBED3-unCP-adz
         -5.40  PBED3-unCP-atz
         -9.18  PBED3-unCP-dz
         -5.87  PBED3-unCP-hadz
         -5.46  PBED3-unCP-hatz
         -7.10  PBED3-unCP-tz
         -5.02  S220
         -5.07  S22A
         -4.99  S22B
         -4.94  WB97XD-CP-adz
         -4.93  WB97XD-CP-atz
         -4.98  WB97XD-CP-dz
         -5.02  WB97XD-CP-hadz
         -4.95  WB97XD-CP-hatz
         -4.96  WB97XD-CP-tz
         -5.15  WB97XD-unCP-adz
         -5.02  WB97XD-unCP-atz
         -7.89  WB97XD-unCP-dz
         -5.35  WB97XD-unCP-hadz
         -5.03  WB97XD-unCP-hatz
         -6.17  WB97XD-unCP-tz
         -5.82  XYG3-unCP-6311pg_3df_2p_
         -5.69  XYG3-unCP-6311ppg_3df_2p_
         -5.48  XYG3-unCP-adz
         -5.34  XYG3-unCP-atz



In [20]:
print 'DFT datum for water:', mydb.hrxn[2].data['WB97XD-unCP-adz']


DFT datum for water:   ==> ReactionDatum <==

  Database reaction:    S22-2
  Method:               wB97X-D
  Mode:                 unCP
  Basis:                aug-cc-pVDZ
  Value:                -5.151900 [kcal/mol]
  Comment:              None



In [21]:
mydb.analyze_modelchems(['PBED2-unCP-adz', 'PBED3-unCP-adz', 'PBED3-unCP-atz', 'PBED3-CP-atz'])


  ==> S22 PBED[]z Errors <==
                               ME  STDE      MAE   MA%E     MA%BE
   => mxddpp <= 
           2-unCP-ad      $[-0.97, 0.27]$   0.97   17.9\%   17.9\%
           3-unCP-ad      $[-0.32, 0.29]$   0.38    9.5\%    9.5\%
           3-unCP-at      $[+0.65, 0.45]$   0.65    9.6\%    9.6\%
             3-CP-at      $[+0.95, 0.56]$   0.95   14.6\%   14.6\%
   => large <= 
           2-unCP-ad      $[-1.43, 0.00]$   1.43   12.2\%   12.2\%
           3-unCP-ad      $[+0.16, 0.00]$   0.16    1.3\%    1.3\%
           3-unCP-at      $[+1.50, 0.00]$   1.50   12.8\%   12.8\%
             3-CP-at      $[+1.99, 0.00]$   1.99   16.9\%   16.9\%
   => dd <= 
           2-unCP-ad      $[-0.78, 0.19]$   0.78   42.8\%   42.8\%
           3-unCP-ad      $[-0.55, 0.15]$   0.55   36.5\%   36.5\%
           3-unCP-at      $[+0.06, 0.34]$   0.29   17.2\%   17.2\%
             3-CP-at      $[+0.20, 0.41]$   0.36   17.6\%   17.6\%
   => weak <= 
           2-unCP-ad      $[-0.86, 0.23]$   0.86   35.9\%   35.9\%
           3-unCP-ad      $[-0.58, 0.15]$   0.58   28.7\%   28.7\%
           3-unCP-at      $[-0.11, 0.31]$   0.29   14.0\%   14.0\%
             3-CP-at      $[+0.01, 0.38]$   0.31   13.4\%   13.4\%
   => weak_dd <= 
           2-unCP-ad      $[-0.78, 0.19]$   0.78   42.8\%   42.8\%
           3-unCP-ad      $[-0.55, 0.15]$   0.55   36.5\%   36.5\%
           3-unCP-at      $[+0.06, 0.34]$   0.29   17.2\%   17.2\%
             3-CP-at      $[+0.20, 0.41]$   0.36   17.6\%   17.6\%
   => water <= 
           2-unCP-ad      $[-0.71, 0.00]$   0.71   14.3\%   14.3\%
           3-unCP-ad      $[-0.57, 0.00]$   0.57   11.5\%   11.5\%
           3-unCP-at      $[-0.41, 0.00]$   0.41    8.3\%    8.3\%
             3-CP-at      $[-0.36, 0.00]$   0.36    7.2\%    7.2\%
   => default <= 
           2-unCP-ad      $[-1.07, 0.47]$   1.07   26.4\%   26.4\%
           3-unCP-ad      $[-0.70, 0.45]$   0.71   20.4\%   20.4\%
           3-unCP-at      $[-0.15, 0.58]$   0.46   10.9\%   10.9\%
             3-CP-at      $[+0.04, 0.63]$   0.46   10.6\%   10.6\%
   => weak_hb <= 
           2-unCP-ad      $[-0.82, 0.11]$   0.82   21.9\%   21.9\%
           3-unCP-ad      $[-0.52, 0.06]$   0.52   13.1\%   13.1\%
           3-unCP-at      $[-0.34, 0.07]$   0.34    8.4\%    8.4\%
             3-CP-at      $[-0.30, 0.06]$   0.30    7.5\%    7.5\%
   => weak_mx <= 
           2-unCP-ad      $[-0.98, 0.26]$   0.98   31.9\%   31.9\%
           3-unCP-ad      $[-0.66, 0.14]$   0.66   24.2\%   24.2\%
           3-unCP-at      $[-0.26, 0.16]$   0.26   11.9\%   11.9\%
             3-CP-at      $[-0.13, 0.22]$   0.23    9.8\%    9.8\%
   => hb <= 
           2-unCP-ad      $[-1.46, 0.54]$   1.46   13.3\%   13.3\%
           3-unCP-ad      $[-1.10, 0.52]$   1.10    9.2\%    9.2\%
           3-unCP-at      $[-0.67, 0.37]$   0.67    5.7\%    5.7\%
             3-CP-at      $[-0.45, 0.32]$   0.45    4.2\%    4.2\%
   => s11 <= 
           2-unCP-ad      $[-0.92, 0.33]$   0.92   35.5\%   35.5\%
           3-unCP-ad      $[-0.66, 0.21]$   0.66   29.9\%   29.9\%
           3-unCP-at      $[-0.37, 0.23]$   0.37   15.5\%   15.5\%
             3-CP-at      $[-0.27, 0.20]$   0.28   12.6\%   12.6\%
   => small <= 
           2-unCP-ad      $[-0.66, 0.12]$   0.66   53.6\%   53.6\%
           3-unCP-ad      $[-0.63, 0.08]$   0.63   57.6\%   57.6\%
           3-unCP-at      $[-0.40, 0.07]$   0.40   32.5\%   32.5\%
             3-CP-at      $[-0.34, 0.04]$   0.34   29.1\%   29.1\%
   => mx <= 
           2-unCP-ad      $[-0.97, 0.30]$   0.97   23.6\%   23.6\%
           3-unCP-ad      $[-0.47, 0.30]$   0.51   16.3\%   16.3\%
           3-unCP-at      $[+0.10, 0.60]$   0.43    9.9\%    9.9\%
             3-CP-at      $[+0.33, 0.74]$   0.55   10.0\%   10.0\%
   => mxddnp <= 
           2-unCP-ad      $[-0.84, 0.26]$   0.84   39.8\%   39.8\%
           3-unCP-ad      $[-0.60, 0.15]$   0.60   33.8\%   33.8\%
           3-unCP-at      $[-0.20, 0.18]$   0.23   15.1\%   15.1\%
             3-CP-at      $[-0.07, 0.23]$   0.22   13.0\%   13.0\%
Out[21]:
OrderedDict([('mxddpp', OrderedDict([('PBED2-unCP-adz', OrderedDict([('maxe', -1.4306999999999999), ('mine', -0.6738), ('me', -0.9653600000000001), ('mae', 0.9653600000000001), ('rmse', 1.0028200317105755), ('stde', 0.27152916307461283), ('maxpe', -0.28639788997739263), ('minpe', -0.08878123406425292), ('mpe', -0.17936326149355747), ('mape', 0.17936326149355747), ('rmspe', 0.19395391256334482), ('stdpe', 0.07380339169051327), ('maxpbe', -0.28639788997739263), ('minpbe', -0.08878123406425292), ('mpbe', -0.17936326149355747), ('mapbe', 0.17936326149355747), ('rmspbe', 0.19395391256334482), ('stdpbe', 0.07380339169051327)])), ('PBED3-unCP-adz', OrderedDict([('maxe', -0.6802999999999999), ('mine', 0.1578999999999997), ('me', -0.3190400000000002), ('mae', 0.3822000000000001), ('rmse', 0.42925418576875873), ('stde', 0.28718049098084625), ('maxpe', -0.2563300678221552), ('minpe', 0.01346121057118497), ('mpe', -0.08955494865275117), ('mape', 0.09493943288122517), ('rmspe', 0.12961530921091186), ('stdpe', 0.09370186526234894), ('maxpbe', -0.2563300678221552), ('minpbe', 0.01346121057118497), ('mpbe', -0.08955494865275117), ('mapbe', 0.09493943288122517), ('rmspbe', 0.12961530921091186), ('stdpbe', 0.09370186526234894)])), ('PBED3-unCP-atz', OrderedDict([('maxe', 1.4977999999999998), ('mine', 0.13559999999999972), ('me', 0.6478399999999997), ('mae', 0.6478399999999997), ('rmse', 0.7907068306268763), ('stde', 0.4533438280157787), ('maxpe', 0.13026083112290013), ('minpe', 0.05042325344212125), ('mpe', 0.09643383242320566), ('mape', 0.09643383242320566), ('rmspe', 0.10342287987524433), ('stdpe', 0.03737389524604447), ('maxpbe', 0.13026083112290013), ('minpbe', 0.05042325344212125), ('mpbe', 0.09643383242320566), ('mapbe', 0.09643383242320566), ('rmspbe', 0.10342287987524433), ('stdpbe', 0.03737389524604447)])), ('PBED3-CP-atz', OrderedDict([('maxe', 1.9853000000000005), ('mine', 0.2997000000000001), ('me', 0.9481400000000001), ('mae', 0.9481400000000001), ('rmse', 1.1004772046707738), ('stde', 0.5586417621338384), ('maxpe', 0.19018567639257292), ('minpe', 0.0889954105048445), ('mpe', 0.14624040015636242), ('mape', 0.14624040015636242), ('rmspe', 0.15121914824497593), ('stdpe', 0.038483453042093316), ('maxpbe', 0.19018567639257292), ('minpbe', 0.0889954105048445), ('mpbe', 0.14624040015636242), ('mapbe', 0.14624040015636242), ('rmspbe', 0.15121914824497593), ('stdpbe', 0.038483453042093316)]))])), ('large', OrderedDict([('PBED2-unCP-adz', OrderedDict([('maxe', -1.4306999999999999), ('mine', -1.4306999999999999), ('me', -1.4306999999999999), ('mae', 1.4306999999999999), ('rmse', 1.4306999999999999), ('stde', 0.0), ('maxpe', -0.12196930946291558), ('minpe', -0.12196930946291558), ('mpe', -0.12196930946291558), ('mape', 0.12196930946291558), ('rmspe', 0.12196930946291558), ('stdpe', 0.0), ('maxpbe', -0.12196930946291558), ('minpbe', -0.12196930946291558), ('mpbe', -0.12196930946291558), ('mapbe', 0.12196930946291558), ('rmspbe', 0.12196930946291558), ('stdpbe', 0.0)])), ('PBED3-unCP-adz', OrderedDict([('maxe', 0.1578999999999997), ('mine', 0.1578999999999997), ('me', 0.1578999999999997), ('mae', 0.1578999999999997), ('rmse', 0.1578999999999997), ('stde', 0.0), ('maxpe', 0.01346121057118497), ('minpe', 0.01346121057118497), ('mpe', 0.01346121057118497), ('mape', 0.01346121057118497), ('rmspe', 0.01346121057118497), ('stdpe', 0.0), ('maxpbe', 0.01346121057118497), ('minpbe', 0.01346121057118497), ('mpbe', 0.01346121057118497), ('mapbe', 0.01346121057118497), ('rmspbe', 0.01346121057118497), ('stdpbe', 0.0)])), ('PBED3-unCP-atz', OrderedDict([('maxe', 1.4977999999999998), ('mine', 1.4977999999999998), ('me', 1.4977999999999998), ('mae', 1.4977999999999998), ('rmse', 1.4977999999999998), ('stde', 0.0), ('maxpe', 0.12768968456947993), ('minpe', 0.12768968456947993), ('mpe', 0.12768968456947993), ('mape', 0.12768968456947993), ('rmspe', 0.12768968456947993), ('stdpe', 0.0), ('maxpbe', 0.12768968456947993), ('minpbe', 0.12768968456947993), ('mpbe', 0.12768968456947993), ('mapbe', 0.12768968456947993), ('rmspbe', 0.12768968456947993), ('stdpbe', 0.0)])), ('PBED3-CP-atz', OrderedDict([('maxe', 1.9853000000000005), ('mine', 1.9853000000000005), ('me', 1.9853000000000005), ('mae', 1.9853000000000005), ('rmse', 1.9853000000000005), ('stde', 0.0), ('maxpe', 0.1692497868712703), ('minpe', 0.1692497868712703), ('mpe', 0.1692497868712703), ('mape', 0.1692497868712703), ('rmspe', 0.1692497868712703), ('stdpe', 0.0), ('maxpbe', 0.1692497868712703), ('minpbe', 0.1692497868712703), ('mpbe', 0.1692497868712703), ('mapbe', 0.1692497868712703), ('rmspbe', 0.1692497868712703), ('stdpbe', 0.0)]))])), ('dd', OrderedDict([('PBED2-unCP-adz', OrderedDict([('maxe', -1.0917000000000003), ('mine', -0.4978999999999999), ('me', -0.7798285714285714), ('mae', 0.7798285714285714), ('rmse', 0.8019457765780855), ('stde', 0.1870412461333115), ('maxpe', -0.9447817836812142), ('minpe', -0.15835487661574618), ('mpe', -0.4278032985124528), ('mape', 0.4278032985124528), ('rmspe', 0.493214538390729), ('stdpe', 0.24544840325788453), ('maxpbe', -0.9447817836812142), ('minpbe', -0.15835487661574618), ('mpbe', -0.4278032985124528), ('mapbe', 0.4278032985124528), ('rmspbe', 0.493214538390729), ('stdpbe', 0.24544840325788453)])), ('PBED3-unCP-adz', OrderedDict([('maxe', -0.7311999999999999), ('mine', -0.23760000000000048), ('me', -0.5497714285714286), ('mae', 0.5497714285714286), ('rmse', 0.5689307439650026), ('stde', 0.14640207565161756), ('maxpe', -1.1161290322580644), ('minpe', -0.05584018801410117), ('mpe', -0.36454780301476264), ('mape', 0.36454780301476264), ('rmspe', 0.4887220216627495), ('stdpe', 0.3255059350845001), ('maxpbe', -1.1161290322580644), ('minpbe', -0.05584018801410117), ('mpbe', -0.36454780301476264), ('mapbe', 0.36454780301476264), ('rmspbe', 0.4887220216627495), ('stdpbe', 0.3255059350845001)])), ('PBED3-unCP-atz', OrderedDict([('maxe', 0.5893000000000002), ('mine', -0.0743999999999998), ('me', 0.06321428571428571), ('mae', 0.29307142857142854), ('rmse', 0.3438820541157348), ('stde', 0.3380219241772489), ('maxpe', -0.5791271347248577), ('minpe', -0.02738314317261678), ('mpe', -0.08475844732303132), ('mape', 0.1716316542100105), ('rmspe', 0.2429845647025515), ('stdpe', 0.22772242816876287), ('maxpbe', -0.5791271347248577), ('minpbe', -0.02738314317261678), ('mpbe', -0.08475844732303132), ('mapbe', 0.1716316542100105), ('rmspbe', 0.2429845647025515), ('stdpbe', 0.22772242816876287)])), ('PBED3-CP-atz', OrderedDict([('maxe', 0.8603999999999998), ('mine', 0.08850000000000025), ('me', 0.20205714285714285), ('mae', 0.36117142857142853), ('rmse', 0.45976329002775196), ('stde', 0.4129832852278055), ('maxpe', -0.5406072106261858), ('minpe', 0.0325726904674274), ('mpe', -0.031586685334854474), ('mape', 0.1760236835843186), ('rmspe', 0.23571768100785326), ('stdpe', 0.23359175167217902), ('maxpbe', -0.5406072106261858), ('minpbe', 0.0325726904674274), ('mpbe', -0.031586685334854474), ('mapbe', 0.1760236835843186), ('rmspbe', 0.23571768100785326), ('stdpbe', 0.23359175167217902)]))])), ('weak', OrderedDict([('PBED2-unCP-adz', OrderedDict([('maxe', -1.4338000000000006), ('mine', -0.4978999999999999), ('me', -0.857007142857143), ('mae', 0.857007142857143), ('rmse', 0.8866871589558196), ('stde', 0.2274925821845179), ('maxpe', -0.9447817836812142), ('minpe', -0.14283423531769895), ('mpe', -0.3592118401251861), ('mape', 0.3592118401251861), ('rmspe', 0.4118082826009853), ('stdpe', 0.20137754475772793), ('maxpbe', -0.9447817836812142), ('minpbe', -0.14283423531769895), ('mpbe', -0.3592118401251861), ('mapbe', 0.3592118401251861), ('rmspbe', 0.4118082826009853), ('stdpbe', 0.20137754475772793)])), ('PBED3-unCP-adz', OrderedDict([('maxe', -0.8464999999999998), ('mine', -0.23760000000000048), ('me', -0.5840142857142858), ('mae', 0.5840142857142858), ('rmse', 0.6022979020859551), ('stde', 0.14727551371078404), ('maxpe', -1.1161290322580644), ('minpe', -0.05584018801410117), ('mpe', -0.28744935754754736), ('mape', 0.28744935754754736), ('rmspe', 0.3870923139956391), ('stdpe', 0.2592553305141492), ('maxpbe', -1.1161290322580644), ('minpbe', -0.05584018801410117), ('mpbe', -0.28744935754754736), ('mapbe', 0.28744935754754736), ('rmspbe', 0.3870923139956391), ('stdpbe', 0.2592553305141492)])), ('PBED3-unCP-atz', OrderedDict([('maxe', 0.5893000000000002), ('mine', -0.0680000000000005), ('me', -0.11132857142857149), ('mae', 0.28947142857142855), ('rmse', 0.3324550044742898), ('stde', 0.31326072078010914), ('maxpe', -0.5791271347248577), ('minpe', -0.012084592145015196), ('mpe', -0.09684547306306923), ('mape', 0.14028207650655883), ('rmspe', 0.1994306687683593), ('stdpe', 0.17433744862359712), ('maxpbe', -0.5791271347248577), ('minpbe', -0.012084592145015196), ('mpbe', -0.09684547306306923), ('mapbe', 0.14028207650655883), ('rmspbe', 0.1994306687683593), ('stdpbe', 0.17433744862359712)])), ('PBED3-CP-atz', OrderedDict([('maxe', 0.8603999999999998), ('mine', 0.05970000000000031), ('me', 0.011628571428571401), ('mae', 0.3056571428571428), ('rmse', 0.37727204091629), ('stde', 0.3770927859077569), ('maxpe', -0.5406072106261858), ('minpe', 0.013146883946267408), ('mpe', -0.054793001406129506), ('mape', 0.13371330854745622), ('rmspe', 0.18636699599670714), ('stdpe', 0.17813024502802588), ('maxpbe', -0.5406072106261858), ('minpbe', 0.013146883946267408), ('mpbe', -0.054793001406129506), ('mapbe', 0.13371330854745622), ('rmspbe', 0.18636699599670714), ('stdpbe', 0.17813024502802588)]))])), ('weak_dd', OrderedDict([('PBED2-unCP-adz', OrderedDict([('maxe', -1.0917000000000003), ('mine', -0.4978999999999999), ('me', -0.7798285714285714), ('mae', 0.7798285714285714), ('rmse', 0.8019457765780855), ('stde', 0.1870412461333115), ('maxpe', -0.9447817836812142), ('minpe', -0.15835487661574618), ('mpe', -0.4278032985124528), ('mape', 0.4278032985124528), ('rmspe', 0.493214538390729), ('stdpe', 0.24544840325788453), ('maxpbe', -0.9447817836812142), ('minpbe', -0.15835487661574618), ('mpbe', -0.4278032985124528), ('mapbe', 0.4278032985124528), ('rmspbe', 0.493214538390729), ('stdpbe', 0.24544840325788453)])), ('PBED3-unCP-adz', OrderedDict([('maxe', -0.7311999999999999), ('mine', -0.23760000000000048), ('me', -0.5497714285714286), ('mae', 0.5497714285714286), ('rmse', 0.5689307439650026), ('stde', 0.14640207565161756), ('maxpe', -1.1161290322580644), ('minpe', -0.05584018801410117), ('mpe', -0.36454780301476264), ('mape', 0.36454780301476264), ('rmspe', 0.4887220216627495), ('stdpe', 0.3255059350845001), ('maxpbe', -1.1161290322580644), ('minpbe', -0.05584018801410117), ('mpbe', -0.36454780301476264), ('mapbe', 0.36454780301476264), ('rmspbe', 0.4887220216627495), ('stdpbe', 0.3255059350845001)])), ('PBED3-unCP-atz', OrderedDict([('maxe', 0.5893000000000002), ('mine', -0.0743999999999998), ('me', 0.06321428571428571), ('mae', 0.29307142857142854), ('rmse', 0.3438820541157348), ('stde', 0.3380219241772489), ('maxpe', -0.5791271347248577), ('minpe', -0.02738314317261678), ('mpe', -0.08475844732303132), ('mape', 0.1716316542100105), ('rmspe', 0.2429845647025515), ('stdpe', 0.22772242816876287), ('maxpbe', -0.5791271347248577), ('minpbe', -0.02738314317261678), ('mpbe', -0.08475844732303132), ('mapbe', 0.1716316542100105), ('rmspbe', 0.2429845647025515), ('stdpbe', 0.22772242816876287)])), ('PBED3-CP-atz', OrderedDict([('maxe', 0.8603999999999998), ('mine', 0.08850000000000025), ('me', 0.20205714285714285), ('mae', 0.36117142857142853), ('rmse', 0.45976329002775196), ('stde', 0.4129832852278055), ('maxpe', -0.5406072106261858), ('minpe', 0.0325726904674274), ('mpe', -0.031586685334854474), ('mape', 0.1760236835843186), ('rmspe', 0.23571768100785326), ('stdpe', 0.23359175167217902), ('maxpbe', -0.5406072106261858), ('minpbe', 0.0325726904674274), ('mpbe', -0.031586685334854474), ('mapbe', 0.1760236835843186), ('rmspbe', 0.23571768100785326), ('stdpbe', 0.23359175167217902)]))])), ('water', OrderedDict([('PBED2-unCP-adz', OrderedDict([('maxe', -0.7126000000000001), ('mine', -0.7126000000000001), ('me', -0.7126000000000001), ('mae', 0.7126000000000001), ('rmse', 0.7126000000000001), ('stde', 0.0), ('maxpe', -0.14283423531769895), ('minpe', -0.14283423531769895), ('mpe', -0.14283423531769895), ('mape', 0.14283423531769895), ('rmspe', 0.14283423531769895), ('stdpe', 0.0), ('maxpbe', -0.14283423531769895), ('minpbe', -0.14283423531769895), ('mpbe', -0.14283423531769895), ('mapbe', 0.14283423531769895), ('rmspbe', 0.14283423531769895), ('stdpbe', 0.0)])), ('PBED3-unCP-adz', OrderedDict([('maxe', -0.5731000000000002), ('mine', -0.5731000000000002), ('me', -0.5731000000000002), ('mae', 0.5731000000000002), ('rmse', 0.5731000000000002), ('stde', 0.0), ('maxpe', -0.11487271998396476), ('minpe', -0.11487271998396476), ('mpe', -0.11487271998396476), ('mape', 0.11487271998396476), ('rmspe', 0.11487271998396476), ('stdpe', 0.0), ('maxpbe', -0.11487271998396476), ('minpbe', -0.11487271998396476), ('mpbe', -0.11487271998396476), ('mapbe', 0.11487271998396476), ('rmspbe', 0.11487271998396476), ('stdpbe', 0.0)])), ('PBED3-unCP-atz', OrderedDict([('maxe', -0.4129000000000005), ('mine', -0.4129000000000005), ('me', -0.4129000000000005), ('mae', 0.4129000000000005), ('rmse', 0.4129000000000005), ('stde', 0.0), ('maxpe', -0.0827620765684507), ('minpe', -0.0827620765684507), ('mpe', -0.0827620765684507), ('mape', 0.0827620765684507), ('rmspe', 0.0827620765684507), ('stdpe', 0.0), ('maxpbe', -0.0827620765684507), ('minpbe', -0.0827620765684507), ('mpbe', -0.0827620765684507), ('mapbe', 0.0827620765684507), ('rmspbe', 0.0827620765684507), ('stdpbe', 0.0)])), ('PBED3-CP-atz', OrderedDict([('maxe', -0.35829999999999984), ('mine', -0.35829999999999984), ('me', -0.35829999999999984), ('mae', 0.35829999999999984), ('rmse', 0.35829999999999984), ('stde', 0.0), ('maxpe', -0.07181799959911803), ('minpe', -0.07181799959911803), ('mpe', -0.07181799959911803), ('mape', 0.07181799959911803), ('rmspe', 0.07181799959911803), ('stdpe', 0.0), ('maxpbe', -0.07181799959911803), ('minpbe', -0.07181799959911803), ('mpbe', -0.07181799959911803), ('mapbe', 0.07181799959911803), ('rmspbe', 0.07181799959911803), ('stdpbe', 0.0)]))])), ('default', OrderedDict([('PBED2-unCP-adz', OrderedDict([('maxe', -2.3946000000000005), ('mine', -0.4978999999999999), ('me', -1.066118181818182), ('mae', 1.066118181818182), ('rmse', 1.1638674256741852), ('stde', 0.4668826479343057), ('maxpe', -0.9447817836812142), ('minpe', -0.061746039436074), ('mpe', -0.26401067552006174), ('mape', 0.26401067552006174), ('rmspe', 0.33405559345594604), ('stdpe', 0.20467413791352582), ('maxpbe', -0.9447817836812142), ('minpbe', -0.061746039436074), ('mpbe', -0.26401067552006174), ('mapbe', 0.26401067552006174), ('rmspbe', 0.33405559345594604), ('stdpbe', 0.20467413791352582)])), ('PBED3-unCP-adz', OrderedDict([('maxe', -2.0275), ('mine', 0.1578999999999997), ('me', -0.696340909090909), ('mae', 0.7106954545454545), ('rmse', 0.8286872249637867), ('stde', 0.44925700344527514), ('maxpe', -1.1161290322580644), ('minpe', 0.01346121057118497), ('mpe', -0.20318853800472822), ('mape', 0.20441228442029047), ('rmspe', 0.3114472360868238), ('stdpe', 0.23603770649966685), ('maxpbe', -1.1161290322580644), ('minpbe', 0.01346121057118497), ('mpbe', -0.20318853800472822), ('mapbe', 0.20441228442029047), ('rmspbe', 0.3114472360868238), ('stdpbe', 0.23603770649966685)])), ('PBED3-unCP-atz', OrderedDict([('maxe', 1.4977999999999998), ('mine', -0.0680000000000005), ('me', -0.15478636363636372), ('mae', 0.4640772727272726), ('rmse', 0.5990962803939096), ('stde', 0.5787551596435658), ('maxpe', -0.5791271347248577), ('minpe', -0.012084592145015196), ('mpe', -0.06287883964868039), ('mape', 0.10880034993519644), ('rmspe', 0.16360583714185906), ('stdpe', 0.15104013198923008), ('maxpbe', -0.5791271347248577), ('minpbe', -0.012084592145015196), ('mpbe', -0.06287883964868039), ('mapbe', 0.10880034993519644), ('rmspbe', 0.16360583714185906), ('stdpbe', 0.15104013198923008)])), ('PBED3-CP-atz', OrderedDict([('maxe', 1.9853000000000005), ('mine', -0.0257000000000005), ('me', 0.04055000000000017), ('mae', 0.4566863636363635), ('rmse', 0.6306401534804283), ('stde', 0.6293351258922533), ('maxpe', -0.5406072106261858), ('minpe', -0.0012450947144033962), ('mpe', -0.027229940280411955), ('mape', 0.10593346551197276), ('rmspe', 0.15552668605747294), ('stdpe', 0.1531243952750343), ('maxpbe', -0.5406072106261858), ('minpbe', -0.0012450947144033962), ('mpbe', -0.027229940280411955), ('mapbe', 0.10593346551197276), ('rmspbe', 0.15552668605747294), ('stdpbe', 0.1531243952750343)]))])), ('weak_hb', OrderedDict([('PBED2-unCP-adz', OrderedDict([('maxe', -0.9252000000000002), ('mine', -0.7126000000000001), ('me', -0.8189000000000002), ('mae', 0.8189000000000002), ('rmse', 0.825770488695255), ('stde', 0.1063000000000004), ('maxpe', -0.29530801149058417), ('minpe', -0.14283423531769895), ('mpe', -0.21907112340414156), ('mape', 0.21907112340414156), ('rmspe', 0.23195736723513954), ('stdpe', 0.07623688808644259), ('maxpbe', -0.29530801149058417), ('minpbe', -0.14283423531769895), ('mpbe', -0.21907112340414156), ('mapbe', 0.21907112340414156), ('rmspbe', 0.23195736723513954), ('stdpbe', 0.07623688808644259)])), ('PBED3-unCP-adz', OrderedDict([('maxe', -0.5731000000000002), ('mine', -0.4579), ('me', -0.5155000000000001), ('mae', 0.5155000000000001), ('rmse', 0.518708019988124), ('stde', 0.057600000000000026), ('maxpe', -0.14615384615384613), ('minpe', -0.11487271998396476), ('mpe', -0.13051328306890544), ('mape', 0.13051328306890544), ('rmspe', 0.13144711587189065), ('stdpe', 0.015640563084940683), ('maxpbe', -0.14615384615384613), ('minpbe', -0.11487271998396476), ('mpbe', -0.13051328306890544), ('mapbe', 0.13051328306890544), ('rmspbe', 0.13144711587189065), ('stdpbe', 0.015640563084940683)])), ('PBED3-unCP-atz', OrderedDict([('maxe', -0.4129000000000005), ('mine', -0.26949999999999985), ('me', -0.34120000000000017), ('mae', 0.34120000000000017), ('rmse', 0.3486521619035226), ('stde', 0.07170000000000026), ('maxpe', -0.08601978933929137), ('minpe', -0.0827620765684507), ('mpe', -0.08439093295387104), ('mape', 0.08439093295387104), ('rmspe', 0.08440665102910481), ('stdpe', 0.001628856385419865), ('maxpbe', -0.08601978933929137), ('minpbe', -0.0827620765684507), ('mpbe', -0.08439093295387104), ('mapbe', 0.08439093295387104), ('rmspbe', 0.08440665102910481), ('stdpbe', 0.001628856385419865)])), ('PBED3-CP-atz', OrderedDict([('maxe', -0.35829999999999984), ('mine', -0.24630000000000019), ('me', -0.3023), ('mae', 0.3023), ('rmse', 0.3074431492162412), ('stde', 0.05599999999999975), ('maxpe', -0.07861474624960108), ('minpe', -0.07181799959911803), ('mpe', -0.07521637292435955), ('mape', 0.07521637292435955), ('rmspe', 0.07529310524313658), ('stdpe', 0.00339837332524156), ('maxpbe', -0.07861474624960108), ('minpbe', -0.07181799959911803), ('mpbe', -0.07521637292435955), ('mapbe', 0.07521637292435955), ('rmspbe', 0.07529310524313658), ('stdpbe', 0.00339837332524156)]))])), ('weak_mx', OrderedDict([('PBED2-unCP-adz', OrderedDict([('maxe', -1.4338000000000006), ('mine', -0.7286000000000001), ('me', -0.9803000000000001), ('mae', 0.9803000000000001), ('rmse', 1.0140399055264049), ('stde', 0.2594009252103777), ('maxpe', -0.5213903743315507), ('minpe', -0.24144461572340892), ('mpe', -0.31924008507143065), ('mape', 0.31924008507143065), ('rmspe', 0.33578932564143466), ('stdpe', 0.10411646987059814), ('maxpbe', -0.5213903743315507), ('minpbe', -0.24144461572340892), ('mpbe', -0.31924008507143065), ('mapbe', 0.31924008507143065), ('rmspbe', 0.33578932564143466), ('stdpbe', 0.10411646987059814)])), ('PBED3-unCP-adz', OrderedDict([('maxe', -0.8464999999999998), ('mine', -0.4200999999999997), ('me', -0.6593599999999998), ('mae', 0.6593599999999998), ('rmse', 0.6745053476437379), ('stde', 0.14213322764223696), ('maxpe', -0.4967914438502673), ('minpe', -0.09251266240916091), ('mpe', -0.24228596368490293), ('mape', 0.24228596368490293), ('rmspe', 0.2797374640673028), ('stdpe', 0.13982331924283384), ('maxpbe', -0.4967914438502673), ('minpbe', -0.09251266240916091), ('mpbe', -0.24228596368490293), ('mapbe', 0.24228596368490293), ('rmspbe', 0.2797374640673028), ('stdpbe', 0.13982331924283384)])), ('PBED3-unCP-atz', OrderedDict([('maxe', -0.46740000000000004), ('mine', -0.0680000000000005), ('me', -0.26374000000000014), ('mae', 0.26374000000000014), ('rmse', 0.3086965791841563), ('stde', 0.16042066699774069), ('maxpe', -0.3124331550802139), ('minpe', -0.012084592145015196), ('mpe', -0.11874912514280159), ('mape', 0.11874912514280159), ('rmspe', 0.16079603650203148), ('stdpe', 0.10841591503364204), ('maxpbe', -0.3124331550802139), ('minpbe', -0.012084592145015196), ('mpbe', -0.11874912514280159), ('mapbe', 0.11874912514280159), ('rmspbe', 0.16079603650203148), ('stdpbe', 0.10841591503364204)])), ('PBED3-CP-atz', OrderedDict([('maxe', -0.39080000000000004), ('mine', 0.05970000000000031), ('me', -0.12940000000000004), ('mae', 0.22927999999999998), ('rmse', 0.25454278225870003), ('stde', 0.21919778283550212), ('maxpe', -0.26122994652406417), ('minpe', 0.013146883946267408), ('mpe', -0.07911249529862252), ('mape', 0.09787755774508751), ('rmspe', 0.13113300224075142), ('stdpe', 0.10458048271211197), ('maxpbe', -0.26122994652406417), ('minpbe', 0.013146883946267408), ('mpbe', -0.07911249529862252), ('mapbe', 0.09787755774508751), ('rmspbe', 0.13113300224075142), ('stdpbe', 0.10458048271211197)]))])), ('hb', OrderedDict([('PBED2-unCP-adz', OrderedDict([('maxe', -2.3946000000000005), ('mine', -0.7126000000000001), ('me', -1.4630142857142858), ('mae', 1.4630142857142858), ('rmse', 1.5606016179666098), ('stde', 0.543200340386416), ('maxpe', -0.29530801149058417), ('minpe', -0.061746039436074), ('mpe', -0.13269735136933422), ('mape', 0.13269735136933422), ('rmspe', 0.15101769099717488), ('stdpe', 0.07209546402986558), ('maxpbe', -0.29530801149058417), ('minpbe', -0.061746039436074), ('mpbe', -0.13269735136933422), ('mapbe', 0.13269735136933422), ('rmspbe', 0.15101769099717488), ('stdpbe', 0.07209546402986558)])), ('PBED3-unCP-adz', OrderedDict([('maxe', -2.0275), ('mine', -0.4579), ('me', -1.0987714285714285), ('mae', 1.0987714285714285), ('rmse', 1.2151506373403138), ('stde', 0.5189339256434033), ('maxpe', -0.14615384615384613), ('minpe', -0.04612179642459192), ('mpe', -0.09166760005096533), ('mape', 0.09166760005096533), ('rmspe', 0.09808382703715014), ('stdpe', 0.03489252394353043), ('maxpbe', -0.14615384615384613), ('minpbe', -0.04612179642459192), ('mpbe', -0.09166760005096533), ('mapbe', 0.09166760005096533), ('rmspbe', 0.09808382703715014), ('stdpbe', 0.03489252394353043)])), ('PBED3-unCP-atz', OrderedDict([('maxe', -1.2959999999999994), ('mine', -0.26949999999999985), ('me', -0.6691857142857142), ('mae', 0.6691857142857142), ('rmse', 0.763217120390484), ('stde', 0.3670025240418122), ('maxpe', -0.08601978933929137), ('minpe', -0.01839542657816982), ('mpe', -0.05676572919185587), ('mape', 0.05676572919185587), ('rmspe', 0.062024370131768376), ('stdpe', 0.024993488743260354), ('maxpbe', -0.08601978933929137), ('minpbe', -0.01839542657816982), ('mpbe', -0.05676572919185587), ('mapbe', 0.05676572919185587), ('rmspbe', 0.062024370131768376), ('stdpbe', 0.024993488743260354)])), ('PBED3-CP-atz', OrderedDict([('maxe', -0.9992999999999981), ('mine', -0.0257000000000005), ('me', -0.44627142857142826), ('mae', 0.44627142857142826), ('rmse', 0.5464724029105741), ('stde', 0.31539483062294055), ('maxpe', -0.07861474624960108), ('minpe', -0.0012450947144033962), ('mpe', -0.04224086284140728), ('mape', 0.04224086284140728), ('rmspe', 0.05018917199538318), ('stdpe', 0.027104658123569332), ('maxpbe', -0.07861474624960108), ('minpbe', -0.0012450947144033962), ('mpbe', -0.04224086284140728), ('mapbe', 0.04224086284140728), ('rmspbe', 0.05018917199538318), ('stdpbe', 0.027104658123569332)]))])), ('s11', OrderedDict([('PBED2-unCP-adz', OrderedDict([('maxe', -1.7123999999999988), ('mine', -0.4978999999999999), ('me', -0.9169272727272726), ('mae', 0.9169272727272726), ('rmse', 0.9729695389046684), ('stde', 0.3254444655625427), ('maxpe', -0.9447817836812142), ('minpe', -0.0804196239571659), ('mpe', -0.35524966659176394), ('mape', 0.35524966659176394), ('rmspe', 0.4300942454841739), ('stdpe', 0.24244326013531786), ('maxpbe', -0.9447817836812142), ('minpbe', -0.0804196239571659), ('mpbe', -0.35524966659176394), ('mapbe', 0.35524966659176394), ('rmspbe', 0.4300942454841739), ('stdpbe', 0.24244326013531786)])), ('PBED3-unCP-adz', OrderedDict([('maxe', -1.2087000000000003), ('mine', -0.4200999999999997), ('me', -0.6568545454545452), ('mae', 0.6568545454545452), ('rmse', 0.6903768773121478), ('stde', 0.21251432620643537), ('maxpe', -1.1161290322580644), ('minpe', -0.054333208815838516), ('mpe', -0.29934000400507155), ('mape', 0.29934000400507155), ('rmspe', 0.4185390428246815), ('stdpe', 0.2925243449199474), ('maxpbe', -1.1161290322580644), ('minpbe', -0.054333208815838516), ('mpbe', -0.29934000400507155), ('mapbe', 0.29934000400507155), ('rmspbe', 0.4185390428246815), ('stdpbe', 0.2925243449199474)])), ('PBED3-unCP-atz', OrderedDict([('maxe', -1.0304000000000002), ('mine', -0.09009999999999962), ('me', -0.3734272727272726), ('mae', 0.3734272727272726), ('rmse', 0.44026458676986086), ('stde', 0.23320587116774627), ('maxpe', -0.5791271347248577), ('minpe', -0.019841444615723326), ('mpe', -0.15465021220687922), ('mape', 0.15465021220687922), ('rmspe', 0.21845944825399646), ('stdpe', 0.15429790146274766), ('maxpbe', -0.5791271347248577), ('minpbe', -0.019841444615723326), ('mpbe', -0.15465021220687922), ('mapbe', 0.15465021220687922), ('rmspbe', 0.21845944825399646), ('stdpbe', 0.15429790146274766)])), ('PBED3-CP-atz', OrderedDict([('maxe', -0.7712000000000003), ('mine', 0.05970000000000031), ('me', -0.27088181818181795), ('mae', 0.28173636363636345), ('rmse', 0.33509731964962597), ('stde', 0.19726442714000952), ('maxpe', -0.5406072106261858), ('minpe', -0.013074336944340511), ('mpe', -0.12369051904417727), ('mape', 0.12608086157986226), ('rmspe', 0.19262486894364772), ('stdpe', 0.1476651469851281), ('maxpbe', -0.5406072106261858), ('minpbe', -0.013074336944340511), ('mpbe', -0.12369051904417727), ('mapbe', 0.12608086157986226), ('rmspbe', 0.19262486894364772), ('stdpbe', 0.1476651469851281)]))])), ('small', OrderedDict([('PBED2-unCP-adz', OrderedDict([('maxe', -0.7799999999999998), ('mine', -0.4978999999999999), ('me', -0.6635), ('mae', 0.6635), ('rmse', 0.6743152502106612), ('stde', 0.12028635278645142), ('maxpe', -0.9447817836812142), ('minpe', -0.14283423531769895), ('mpe', -0.536335464443488), ('mape', 0.536335464443488), ('rmspe', 0.6284537002305057), ('stdpe', 0.32756422715797656), ('maxpbe', -0.9447817836812142), ('minpbe', -0.14283423531769895), ('mpbe', -0.536335464443488), ('mapbe', 0.536335464443488), ('rmspbe', 0.6284537002305057), ('stdpbe', 0.32756422715797656)])), ('PBED3-unCP-adz', OrderedDict([('maxe', -0.7431999999999999), ('mine', -0.5731000000000002), ('me', -0.6348333333333334), ('mae', 0.6348333333333334), ('rmse', 0.6394708984777963), ('stde', 0.0768743708194663), ('maxpe', -1.1161290322580644), ('minpe', -0.11487271998396476), ('mpe', -0.5759310653640989), ('mape', 0.5759310653640989), ('rmspe', 0.7084587725310653), ('stdpe', 0.41257392104300256), ('maxpbe', -1.1161290322580644), ('minpbe', -0.11487271998396476), ('mpbe', -0.5759310653640989), ('mapbe', 0.5759310653640989), ('rmspbe', 0.7084587725310653), ('stdpbe', 0.41257392104300256)])), ('PBED3-unCP-atz', OrderedDict([('maxe', -0.46740000000000004), ('mine', -0.3052), ('me', -0.3951666666666669), ('mae', 0.3951666666666669), ('rmse', 0.40087246932991893), ('stde', 0.06739467502868599), ('maxpe', -0.5791271347248577), ('minpe', -0.0827620765684507), ('mpe', -0.32477412212450746), ('mape', 0.32477412212450746), ('rmspe', 0.38290654903684723), ('stdpe', 0.20282799336768834), ('maxpbe', -0.5791271347248577), ('minpbe', -0.0827620765684507), ('mpbe', -0.32477412212450746), ('mapbe', 0.32477412212450746), ('rmspbe', 0.38290654903684723), ('stdpbe', 0.20282799336768834)])), ('PBED3-CP-atz', OrderedDict([('maxe', -0.39080000000000004), ('mine', -0.28489999999999993), ('me', -0.3446666666666666), ('mae', 0.3446666666666666), ('rmse', 0.34750133812691997), ('stde', 0.0442952467979228), ('maxpe', -0.5406072106261858), ('minpe', -0.07181799959911803), ('mpe', -0.2912183855831227), ('mape', 0.2912183855831227), ('rmspe', 0.34912035470517877), ('stdpe', 0.1925535612961483), ('maxpbe', -0.5406072106261858), ('minpbe', -0.07181799959911803), ('mpbe', -0.2912183855831227), ('mapbe', 0.2912183855831227), ('rmspbe', 0.34912035470517877), ('stdpbe', 0.1925535612961483)]))])), ('mx', OrderedDict([('PBED2-unCP-adz', OrderedDict([('maxe', -1.4338000000000006), ('mine', -0.5519999999999996), ('me', -0.9693375), ('mae', 0.9693375), ('rmse', 1.0155516598135221), ('stde', 0.3028695838867778), ('maxpe', -0.5213903743315507), ('minpe', -0.07777934338452862), ('mpe', -0.2355912890336063), ('mape', 0.2355912890336063), ('rmspe', 0.2721627735161), ('stdpe', 0.13626929154970954), ('maxpbe', -0.5213903743315507), ('minpbe', -0.07777934338452862), ('mpbe', -0.2355912890336063), ('mapbe', 0.2355912890336063), ('rmspbe', 0.2721627735161), ('stdpbe', 0.13626929154970954)])), ('PBED3-unCP-adz', OrderedDict([('maxe', -0.8464999999999998), ('mine', 0.1578999999999997), ('me', -0.4724624999999999), ('mae', 0.5119374999999998), ('rmse', 0.5596854618890863), ('stde', 0.30004500053117017), ('maxpe', -0.4967914438502673), ('minpe', 0.01346121057118497), ('mpe', -0.1595800018304907), ('mape', 0.16294530447328695), ('rmspe', 0.22212013021224256), ('stdpe', 0.15450428881194261), ('maxpbe', -0.4967914438502673), ('minpbe', 0.01346121057118497), ('mpbe', -0.1595800018304907), ('mapbe', 0.16294530447328695), ('rmspbe', 0.22212013021224256), ('stdpbe', 0.15450428881194261)])), ('PBED3-unCP-atz', OrderedDict([('maxe', 1.4977999999999998), ('mine', -0.0680000000000005), ('me', 0.10456249999999978), ('mae', 0.43423749999999994), ('rmse', 0.611440214779826), ('stde', 0.6024332492847235), ('maxpe', -0.3124331550802139), ('minpe', -0.012084592145015196), ('mpe', -0.04908315458334473), ('mape', 0.09935325184515725), ('rmspe', 0.13631374225203313), ('stdpe', 0.12717028058041394), ('maxpbe', -0.3124331550802139), ('minpbe', -0.012084592145015196), ('mpbe', -0.04908315458334473), ('mapbe', 0.09935325184515725), ('rmspbe', 0.13631374225203313), ('stdpbe', 0.12717028058041394)])), ('PBED3-CP-atz', OrderedDict([('maxe', 1.9853000000000005), ('mine', 0.05970000000000031), ('me', 0.32520000000000016), ('mae', 0.5493750000000002), ('rmse', 0.8046313969762803), ('stde', 0.7359868511053714), ('maxpe', -0.26122994652406417), ('minpe', 0.013146883946267408), ('mpe', -0.010283231116903853), ('mape', 0.10033555203541493), ('rmspe', 0.1252874967800652), ('stdpe', 0.12486477488551842), ('maxpbe', -0.26122994652406417), ('minpbe', 0.013146883946267408), ('mpbe', -0.010283231116903853), ('mapbe', 0.10033555203541493), ('rmspbe', 0.1252874967800652), ('stdpbe', 0.12486477488551842)]))])), ('mxddnp', OrderedDict([('PBED2-unCP-adz', OrderedDict([('maxe', -1.4338000000000006), ('mine', -0.4978999999999999), ('me', -0.8386699999999999), ('mae', 0.8386699999999999), ('rmse', 0.8788822736862998), ('stde', 0.26280540728835866), ('maxpe', -0.9447817836812142), ('minpe', -0.07777934338452862), ('mpe', -0.3982537094388231), ('mape', 0.3982537094388231), ('rmspe', 0.4590549060265579), ('stdpe', 0.22830985450757346), ('maxpbe', -0.9447817836812142), ('minpbe', -0.07777934338452862), ('mpbe', -0.3982537094388231), ('mapbe', 0.3982537094388231), ('rmspbe', 0.4590549060265579), ('stdpbe', 0.22830985450757346)])), ('PBED3-unCP-adz', OrderedDict([('maxe', -0.8464999999999998), ('mine', -0.34219999999999917), ('me', -0.6032899999999998), ('mae', 0.6032899999999998), ('rmse', 0.6205209174556486), ('stde', 0.1452149610060896), ('maxpe', -1.1161290322580644), ('minpe', -0.04821755671410443), ('mpe', -0.33806998924835086), ('mape', 0.33806998924835086), ('rmspe', 0.4452687589828981), ('stdpe', 0.28978086564814826), ('maxpbe', -1.1161290322580644), ('minpbe', -0.04821755671410443), ('mpbe', -0.33806998924835086), ('mapbe', 0.33806998924835086), ('rmspbe', 0.4452687589828981), ('stdpbe', 0.28978086564814826)])), ('PBED3-unCP-atz', OrderedDict([('maxe', -0.46740000000000004), ('mine', -0.0680000000000005), ('me', -0.19602000000000003), ('mae', 0.2286200000000001), ('rmse', 0.2631673801974706), ('stde', 0.17559393383599567), ('maxpe', -0.5791271347248577), ('minpe', -0.012084592145015196), ('mpe', -0.14681435300440054), ('mape', 0.1514078432115303), ('rmspe', 0.22549069182372092), ('stdpe', 0.17114788298731465), ('maxpbe', -0.5791271347248577), ('minpbe', -0.012084592145015196), ('mpbe', -0.14681435300440054), ('mapbe', 0.1514078432115303), ('rmspbe', 0.22549069182372092), ('stdpbe', 0.17114788298731465)])), ('PBED3-CP-atz', OrderedDict([('maxe', -0.39080000000000004), ('mine', 0.05970000000000031), ('me', -0.07246999999999992), ('mae', 0.2182500000000001), ('rmse', 0.24573951045772033), ('stde', 0.23481057493222074), ('maxpe', -0.5406072106261858), ('minpe', 0.013146883946267408), ('mpe', -0.10345746470610243), ('mape', 0.1303648200591738), ('rmspe', 0.2000448141776435), ('stdpe', 0.17121472096742582), ('maxpbe', -0.5406072106261858), ('minpbe', 0.013146883946267408), ('mpbe', -0.10345746470610243), ('mapbe', 0.1303648200591738), ('rmspbe', 0.2000448141776435), ('stdpbe', 0.17121472096742582)]))]))])

In [22]:
mydb.add_Subset("odd", lambda x: [1, 3, 5, 135])
mydb.analyze_modelchems(['PBED2-unCP-adz', 'PBED3-unCP-adz', 'PBED3-unCP-atz', 'PBED3-CP-atz'])


Database S22: Subset odd formed: [1, 3, 5]

  ==> S22 PBED[]z Errors <==
                               ME  STDE      MAE   MA%E     MA%BE
   => mxddpp <= 
           2-unCP-ad      $[-0.97, 0.27]$   0.97   17.9\%   17.9\%
           3-unCP-ad      $[-0.32, 0.29]$   0.38    9.5\%    9.5\%
           3-unCP-at      $[+0.65, 0.45]$   0.65    9.6\%    9.6\%
             3-CP-at      $[+0.95, 0.56]$   0.95   14.6\%   14.6\%
   => large <= 
           2-unCP-ad      $[-1.43, 0.00]$   1.43   12.2\%   12.2\%
           3-unCP-ad      $[+0.16, 0.00]$   0.16    1.3\%    1.3\%
           3-unCP-at      $[+1.50, 0.00]$   1.50   12.8\%   12.8\%
             3-CP-at      $[+1.99, 0.00]$   1.99   16.9\%   16.9\%
   => dd <= 
           2-unCP-ad      $[-0.78, 0.19]$   0.78   42.8\%   42.8\%
           3-unCP-ad      $[-0.55, 0.15]$   0.55   36.5\%   36.5\%
           3-unCP-at      $[+0.06, 0.34]$   0.29   17.2\%   17.2\%
             3-CP-at      $[+0.20, 0.41]$   0.36   17.6\%   17.6\%
   => weak <= 
           2-unCP-ad      $[-0.86, 0.23]$   0.86   35.9\%   35.9\%
           3-unCP-ad      $[-0.58, 0.15]$   0.58   28.7\%   28.7\%
           3-unCP-at      $[-0.11, 0.31]$   0.29   14.0\%   14.0\%
             3-CP-at      $[+0.01, 0.38]$   0.31   13.4\%   13.4\%
   => weak_dd <= 
           2-unCP-ad      $[-0.78, 0.19]$   0.78   42.8\%   42.8\%
           3-unCP-ad      $[-0.55, 0.15]$   0.55   36.5\%   36.5\%
           3-unCP-at      $[+0.06, 0.34]$   0.29   17.2\%   17.2\%
             3-CP-at      $[+0.20, 0.41]$   0.36   17.6\%   17.6\%
   => water <= 
           2-unCP-ad      $[-0.71, 0.00]$   0.71   14.3\%   14.3\%
           3-unCP-ad      $[-0.57, 0.00]$   0.57   11.5\%   11.5\%
           3-unCP-at      $[-0.41, 0.00]$   0.41    8.3\%    8.3\%
             3-CP-at      $[-0.36, 0.00]$   0.36    7.2\%    7.2\%
   => default <= 
           2-unCP-ad      $[-1.07, 0.47]$   1.07   26.4\%   26.4\%
           3-unCP-ad      $[-0.70, 0.45]$   0.71   20.4\%   20.4\%
           3-unCP-at      $[-0.15, 0.58]$   0.46   10.9\%   10.9\%
             3-CP-at      $[+0.04, 0.63]$   0.46   10.6\%   10.6\%
   => weak_hb <= 
           2-unCP-ad      $[-0.82, 0.11]$   0.82   21.9\%   21.9\%
           3-unCP-ad      $[-0.52, 0.06]$   0.52   13.1\%   13.1\%
           3-unCP-at      $[-0.34, 0.07]$   0.34    8.4\%    8.4\%
             3-CP-at      $[-0.30, 0.06]$   0.30    7.5\%    7.5\%
   => weak_mx <= 
           2-unCP-ad      $[-0.98, 0.26]$   0.98   31.9\%   31.9\%
           3-unCP-ad      $[-0.66, 0.14]$   0.66   24.2\%   24.2\%
           3-unCP-at      $[-0.26, 0.16]$   0.26   11.9\%   11.9\%
             3-CP-at      $[-0.13, 0.22]$   0.23    9.8\%    9.8\%
   => hb <= 
           2-unCP-ad      $[-1.46, 0.54]$   1.46   13.3\%   13.3\%
           3-unCP-ad      $[-1.10, 0.52]$   1.10    9.2\%    9.2\%
           3-unCP-at      $[-0.67, 0.37]$   0.67    5.7\%    5.7\%
             3-CP-at      $[-0.45, 0.32]$   0.45    4.2\%    4.2\%
   => s11 <= 
           2-unCP-ad      $[-0.92, 0.33]$   0.92   35.5\%   35.5\%
           3-unCP-ad      $[-0.66, 0.21]$   0.66   29.9\%   29.9\%
           3-unCP-at      $[-0.37, 0.23]$   0.37   15.5\%   15.5\%
             3-CP-at      $[-0.27, 0.20]$   0.28   12.6\%   12.6\%
   => small <= 
           2-unCP-ad      $[-0.66, 0.12]$   0.66   53.6\%   53.6\%
           3-unCP-ad      $[-0.63, 0.08]$   0.63   57.6\%   57.6\%
           3-unCP-at      $[-0.40, 0.07]$   0.40   32.5\%   32.5\%
             3-CP-at      $[-0.34, 0.04]$   0.34   29.1\%   29.1\%
   => mx <= 
           2-unCP-ad      $[-0.97, 0.30]$   0.97   23.6\%   23.6\%
           3-unCP-ad      $[-0.47, 0.30]$   0.51   16.3\%   16.3\%
           3-unCP-at      $[+0.10, 0.60]$   0.43    9.9\%    9.9\%
             3-CP-at      $[+0.33, 0.74]$   0.55   10.0\%   10.0\%
   => mxddnp <= 
           2-unCP-ad      $[-0.84, 0.26]$   0.84   39.8\%   39.8\%
           3-unCP-ad      $[-0.60, 0.15]$   0.60   33.8\%   33.8\%
           3-unCP-at      $[-0.20, 0.18]$   0.23   15.1\%   15.1\%
             3-CP-at      $[-0.07, 0.23]$   0.22   13.0\%   13.0\%
   => odd <= 
           2-unCP-ad      $[-1.30, 0.32]$   1.30   14.9\%   14.9\%
           3-unCP-ad      $[-0.87, 0.31]$   0.87    8.6\%    8.6\%
           3-unCP-at      $[-0.56, 0.34]$   0.56    5.3\%    5.3\%
             3-CP-at      $[-0.35, 0.31]$   0.35    4.0\%    4.0\%
Out[22]:
OrderedDict([('mxddpp', OrderedDict([('PBED2-unCP-adz', OrderedDict([('maxe', -1.4306999999999999), ('mine', -0.6738), ('me', -0.9653600000000001), ('mae', 0.9653600000000001), ('rmse', 1.0028200317105755), ('stde', 0.27152916307461283), ('maxpe', -0.28639788997739263), ('minpe', -0.08878123406425292), ('mpe', -0.17936326149355747), ('mape', 0.17936326149355747), ('rmspe', 0.19395391256334482), ('stdpe', 0.07380339169051327), ('maxpbe', -0.28639788997739263), ('minpbe', -0.08878123406425292), ('mpbe', -0.17936326149355747), ('mapbe', 0.17936326149355747), ('rmspbe', 0.19395391256334482), ('stdpbe', 0.07380339169051327)])), ('PBED3-unCP-adz', OrderedDict([('maxe', -0.6802999999999999), ('mine', 0.1578999999999997), ('me', -0.3190400000000002), ('mae', 0.3822000000000001), ('rmse', 0.42925418576875873), ('stde', 0.28718049098084625), ('maxpe', -0.2563300678221552), ('minpe', 0.01346121057118497), ('mpe', -0.08955494865275117), ('mape', 0.09493943288122517), ('rmspe', 0.12961530921091186), ('stdpe', 0.09370186526234894), ('maxpbe', -0.2563300678221552), ('minpbe', 0.01346121057118497), ('mpbe', -0.08955494865275117), ('mapbe', 0.09493943288122517), ('rmspbe', 0.12961530921091186), ('stdpbe', 0.09370186526234894)])), ('PBED3-unCP-atz', OrderedDict([('maxe', 1.4977999999999998), ('mine', 0.13559999999999972), ('me', 0.6478399999999997), ('mae', 0.6478399999999997), ('rmse', 0.7907068306268763), ('stde', 0.4533438280157787), ('maxpe', 0.13026083112290013), ('minpe', 0.05042325344212125), ('mpe', 0.09643383242320566), ('mape', 0.09643383242320566), ('rmspe', 0.10342287987524433), ('stdpe', 0.03737389524604447), ('maxpbe', 0.13026083112290013), ('minpbe', 0.05042325344212125), ('mpbe', 0.09643383242320566), ('mapbe', 0.09643383242320566), ('rmspbe', 0.10342287987524433), ('stdpbe', 0.03737389524604447)])), ('PBED3-CP-atz', OrderedDict([('maxe', 1.9853000000000005), ('mine', 0.2997000000000001), ('me', 0.9481400000000001), ('mae', 0.9481400000000001), ('rmse', 1.1004772046707738), ('stde', 0.5586417621338384), ('maxpe', 0.19018567639257292), ('minpe', 0.0889954105048445), ('mpe', 0.14624040015636242), ('mape', 0.14624040015636242), ('rmspe', 0.15121914824497593), ('stdpe', 0.038483453042093316), ('maxpbe', 0.19018567639257292), ('minpbe', 0.0889954105048445), ('mpbe', 0.14624040015636242), ('mapbe', 0.14624040015636242), ('rmspbe', 0.15121914824497593), ('stdpbe', 0.038483453042093316)]))])), ('large', OrderedDict([('PBED2-unCP-adz', OrderedDict([('maxe', -1.4306999999999999), ('mine', -1.4306999999999999), ('me', -1.4306999999999999), ('mae', 1.4306999999999999), ('rmse', 1.4306999999999999), ('stde', 0.0), ('maxpe', -0.12196930946291558), ('minpe', -0.12196930946291558), ('mpe', -0.12196930946291558), ('mape', 0.12196930946291558), ('rmspe', 0.12196930946291558), ('stdpe', 0.0), ('maxpbe', -0.12196930946291558), ('minpbe', -0.12196930946291558), ('mpbe', -0.12196930946291558), ('mapbe', 0.12196930946291558), ('rmspbe', 0.12196930946291558), ('stdpbe', 0.0)])), ('PBED3-unCP-adz', OrderedDict([('maxe', 0.1578999999999997), ('mine', 0.1578999999999997), ('me', 0.1578999999999997), ('mae', 0.1578999999999997), ('rmse', 0.1578999999999997), ('stde', 0.0), ('maxpe', 0.01346121057118497), ('minpe', 0.01346121057118497), ('mpe', 0.01346121057118497), ('mape', 0.01346121057118497), ('rmspe', 0.01346121057118497), ('stdpe', 0.0), ('maxpbe', 0.01346121057118497), ('minpbe', 0.01346121057118497), ('mpbe', 0.01346121057118497), ('mapbe', 0.01346121057118497), ('rmspbe', 0.01346121057118497), ('stdpbe', 0.0)])), ('PBED3-unCP-atz', OrderedDict([('maxe', 1.4977999999999998), ('mine', 1.4977999999999998), ('me', 1.4977999999999998), ('mae', 1.4977999999999998), ('rmse', 1.4977999999999998), ('stde', 0.0), ('maxpe', 0.12768968456947993), ('minpe', 0.12768968456947993), ('mpe', 0.12768968456947993), ('mape', 0.12768968456947993), ('rmspe', 0.12768968456947993), ('stdpe', 0.0), ('maxpbe', 0.12768968456947993), ('minpbe', 0.12768968456947993), ('mpbe', 0.12768968456947993), ('mapbe', 0.12768968456947993), ('rmspbe', 0.12768968456947993), ('stdpbe', 0.0)])), ('PBED3-CP-atz', OrderedDict([('maxe', 1.9853000000000005), ('mine', 1.9853000000000005), ('me', 1.9853000000000005), ('mae', 1.9853000000000005), ('rmse', 1.9853000000000005), ('stde', 0.0), ('maxpe', 0.1692497868712703), ('minpe', 0.1692497868712703), ('mpe', 0.1692497868712703), ('mape', 0.1692497868712703), ('rmspe', 0.1692497868712703), ('stdpe', 0.0), ('maxpbe', 0.1692497868712703), ('minpbe', 0.1692497868712703), ('mpbe', 0.1692497868712703), ('mapbe', 0.1692497868712703), ('rmspbe', 0.1692497868712703), ('stdpbe', 0.0)]))])), ('dd', OrderedDict([('PBED2-unCP-adz', OrderedDict([('maxe', -1.0917000000000003), ('mine', -0.4978999999999999), ('me', -0.7798285714285714), ('mae', 0.7798285714285714), ('rmse', 0.8019457765780855), ('stde', 0.1870412461333115), ('maxpe', -0.9447817836812142), ('minpe', -0.15835487661574618), ('mpe', -0.4278032985124528), ('mape', 0.4278032985124528), ('rmspe', 0.493214538390729), ('stdpe', 0.24544840325788453), ('maxpbe', -0.9447817836812142), ('minpbe', -0.15835487661574618), ('mpbe', -0.4278032985124528), ('mapbe', 0.4278032985124528), ('rmspbe', 0.493214538390729), ('stdpbe', 0.24544840325788453)])), ('PBED3-unCP-adz', OrderedDict([('maxe', -0.7311999999999999), ('mine', -0.23760000000000048), ('me', -0.5497714285714286), ('mae', 0.5497714285714286), ('rmse', 0.5689307439650026), ('stde', 0.14640207565161756), ('maxpe', -1.1161290322580644), ('minpe', -0.05584018801410117), ('mpe', -0.36454780301476264), ('mape', 0.36454780301476264), ('rmspe', 0.4887220216627495), ('stdpe', 0.3255059350845001), ('maxpbe', -1.1161290322580644), ('minpbe', -0.05584018801410117), ('mpbe', -0.36454780301476264), ('mapbe', 0.36454780301476264), ('rmspbe', 0.4887220216627495), ('stdpbe', 0.3255059350845001)])), ('PBED3-unCP-atz', OrderedDict([('maxe', 0.5893000000000002), ('mine', -0.0743999999999998), ('me', 0.06321428571428571), ('mae', 0.29307142857142854), ('rmse', 0.3438820541157348), ('stde', 0.3380219241772489), ('maxpe', -0.5791271347248577), ('minpe', -0.02738314317261678), ('mpe', -0.08475844732303132), ('mape', 0.1716316542100105), ('rmspe', 0.2429845647025515), ('stdpe', 0.22772242816876287), ('maxpbe', -0.5791271347248577), ('minpbe', -0.02738314317261678), ('mpbe', -0.08475844732303132), ('mapbe', 0.1716316542100105), ('rmspbe', 0.2429845647025515), ('stdpbe', 0.22772242816876287)])), ('PBED3-CP-atz', OrderedDict([('maxe', 0.8603999999999998), ('mine', 0.08850000000000025), ('me', 0.20205714285714285), ('mae', 0.36117142857142853), ('rmse', 0.45976329002775196), ('stde', 0.4129832852278055), ('maxpe', -0.5406072106261858), ('minpe', 0.0325726904674274), ('mpe', -0.031586685334854474), ('mape', 0.1760236835843186), ('rmspe', 0.23571768100785326), ('stdpe', 0.23359175167217902), ('maxpbe', -0.5406072106261858), ('minpbe', 0.0325726904674274), ('mpbe', -0.031586685334854474), ('mapbe', 0.1760236835843186), ('rmspbe', 0.23571768100785326), ('stdpbe', 0.23359175167217902)]))])), ('weak', OrderedDict([('PBED2-unCP-adz', OrderedDict([('maxe', -1.4338000000000006), ('mine', -0.4978999999999999), ('me', -0.857007142857143), ('mae', 0.857007142857143), ('rmse', 0.8866871589558196), ('stde', 0.2274925821845179), ('maxpe', -0.9447817836812142), ('minpe', -0.14283423531769895), ('mpe', -0.3592118401251861), ('mape', 0.3592118401251861), ('rmspe', 0.4118082826009853), ('stdpe', 0.20137754475772793), ('maxpbe', -0.9447817836812142), ('minpbe', -0.14283423531769895), ('mpbe', -0.3592118401251861), ('mapbe', 0.3592118401251861), ('rmspbe', 0.4118082826009853), ('stdpbe', 0.20137754475772793)])), ('PBED3-unCP-adz', OrderedDict([('maxe', -0.8464999999999998), ('mine', -0.23760000000000048), ('me', -0.5840142857142858), ('mae', 0.5840142857142858), ('rmse', 0.6022979020859551), ('stde', 0.14727551371078404), ('maxpe', -1.1161290322580644), ('minpe', -0.05584018801410117), ('mpe', -0.28744935754754736), ('mape', 0.28744935754754736), ('rmspe', 0.3870923139956391), ('stdpe', 0.2592553305141492), ('maxpbe', -1.1161290322580644), ('minpbe', -0.05584018801410117), ('mpbe', -0.28744935754754736), ('mapbe', 0.28744935754754736), ('rmspbe', 0.3870923139956391), ('stdpbe', 0.2592553305141492)])), ('PBED3-unCP-atz', OrderedDict([('maxe', 0.5893000000000002), ('mine', -0.0680000000000005), ('me', -0.11132857142857149), ('mae', 0.28947142857142855), ('rmse', 0.3324550044742898), ('stde', 0.31326072078010914), ('maxpe', -0.5791271347248577), ('minpe', -0.012084592145015196), ('mpe', -0.09684547306306923), ('mape', 0.14028207650655883), ('rmspe', 0.1994306687683593), ('stdpe', 0.17433744862359712), ('maxpbe', -0.5791271347248577), ('minpbe', -0.012084592145015196), ('mpbe', -0.09684547306306923), ('mapbe', 0.14028207650655883), ('rmspbe', 0.1994306687683593), ('stdpbe', 0.17433744862359712)])), ('PBED3-CP-atz', OrderedDict([('maxe', 0.8603999999999998), ('mine', 0.05970000000000031), ('me', 0.011628571428571401), ('mae', 0.3056571428571428), ('rmse', 0.37727204091629), ('stde', 0.3770927859077569), ('maxpe', -0.5406072106261858), ('minpe', 0.013146883946267408), ('mpe', -0.054793001406129506), ('mape', 0.13371330854745622), ('rmspe', 0.18636699599670714), ('stdpe', 0.17813024502802588), ('maxpbe', -0.5406072106261858), ('minpbe', 0.013146883946267408), ('mpbe', -0.054793001406129506), ('mapbe', 0.13371330854745622), ('rmspbe', 0.18636699599670714), ('stdpbe', 0.17813024502802588)]))])), ('weak_dd', OrderedDict([('PBED2-unCP-adz', OrderedDict([('maxe', -1.0917000000000003), ('mine', -0.4978999999999999), ('me', -0.7798285714285714), ('mae', 0.7798285714285714), ('rmse', 0.8019457765780855), ('stde', 0.1870412461333115), ('maxpe', -0.9447817836812142), ('minpe', -0.15835487661574618), ('mpe', -0.4278032985124528), ('mape', 0.4278032985124528), ('rmspe', 0.493214538390729), ('stdpe', 0.24544840325788453), ('maxpbe', -0.9447817836812142), ('minpbe', -0.15835487661574618), ('mpbe', -0.4278032985124528), ('mapbe', 0.4278032985124528), ('rmspbe', 0.493214538390729), ('stdpbe', 0.24544840325788453)])), ('PBED3-unCP-adz', OrderedDict([('maxe', -0.7311999999999999), ('mine', -0.23760000000000048), ('me', -0.5497714285714286), ('mae', 0.5497714285714286), ('rmse', 0.5689307439650026), ('stde', 0.14640207565161756), ('maxpe', -1.1161290322580644), ('minpe', -0.05584018801410117), ('mpe', -0.36454780301476264), ('mape', 0.36454780301476264), ('rmspe', 0.4887220216627495), ('stdpe', 0.3255059350845001), ('maxpbe', -1.1161290322580644), ('minpbe', -0.05584018801410117), ('mpbe', -0.36454780301476264), ('mapbe', 0.36454780301476264), ('rmspbe', 0.4887220216627495), ('stdpbe', 0.3255059350845001)])), ('PBED3-unCP-atz', OrderedDict([('maxe', 0.5893000000000002), ('mine', -0.0743999999999998), ('me', 0.06321428571428571), ('mae', 0.29307142857142854), ('rmse', 0.3438820541157348), ('stde', 0.3380219241772489), ('maxpe', -0.5791271347248577), ('minpe', -0.02738314317261678), ('mpe', -0.08475844732303132), ('mape', 0.1716316542100105), ('rmspe', 0.2429845647025515), ('stdpe', 0.22772242816876287), ('maxpbe', -0.5791271347248577), ('minpbe', -0.02738314317261678), ('mpbe', -0.08475844732303132), ('mapbe', 0.1716316542100105), ('rmspbe', 0.2429845647025515), ('stdpbe', 0.22772242816876287)])), ('PBED3-CP-atz', OrderedDict([('maxe', 0.8603999999999998), ('mine', 0.08850000000000025), ('me', 0.20205714285714285), ('mae', 0.36117142857142853), ('rmse', 0.45976329002775196), ('stde', 0.4129832852278055), ('maxpe', -0.5406072106261858), ('minpe', 0.0325726904674274), ('mpe', -0.031586685334854474), ('mape', 0.1760236835843186), ('rmspe', 0.23571768100785326), ('stdpe', 0.23359175167217902), ('maxpbe', -0.5406072106261858), ('minpbe', 0.0325726904674274), ('mpbe', -0.031586685334854474), ('mapbe', 0.1760236835843186), ('rmspbe', 0.23571768100785326), ('stdpbe', 0.23359175167217902)]))])), ('water', OrderedDict([('PBED2-unCP-adz', OrderedDict([('maxe', -0.7126000000000001), ('mine', -0.7126000000000001), ('me', -0.7126000000000001), ('mae', 0.7126000000000001), ('rmse', 0.7126000000000001), ('stde', 0.0), ('maxpe', -0.14283423531769895), ('minpe', -0.14283423531769895), ('mpe', -0.14283423531769895), ('mape', 0.14283423531769895), ('rmspe', 0.14283423531769895), ('stdpe', 0.0), ('maxpbe', -0.14283423531769895), ('minpbe', -0.14283423531769895), ('mpbe', -0.14283423531769895), ('mapbe', 0.14283423531769895), ('rmspbe', 0.14283423531769895), ('stdpbe', 0.0)])), ('PBED3-unCP-adz', OrderedDict([('maxe', -0.5731000000000002), ('mine', -0.5731000000000002), ('me', -0.5731000000000002), ('mae', 0.5731000000000002), ('rmse', 0.5731000000000002), ('stde', 0.0), ('maxpe', -0.11487271998396476), ('minpe', -0.11487271998396476), ('mpe', -0.11487271998396476), ('mape', 0.11487271998396476), ('rmspe', 0.11487271998396476), ('stdpe', 0.0), ('maxpbe', -0.11487271998396476), ('minpbe', -0.11487271998396476), ('mpbe', -0.11487271998396476), ('mapbe', 0.11487271998396476), ('rmspbe', 0.11487271998396476), ('stdpbe', 0.0)])), ('PBED3-unCP-atz', OrderedDict([('maxe', -0.4129000000000005), ('mine', -0.4129000000000005), ('me', -0.4129000000000005), ('mae', 0.4129000000000005), ('rmse', 0.4129000000000005), ('stde', 0.0), ('maxpe', -0.0827620765684507), ('minpe', -0.0827620765684507), ('mpe', -0.0827620765684507), ('mape', 0.0827620765684507), ('rmspe', 0.0827620765684507), ('stdpe', 0.0), ('maxpbe', -0.0827620765684507), ('minpbe', -0.0827620765684507), ('mpbe', -0.0827620765684507), ('mapbe', 0.0827620765684507), ('rmspbe', 0.0827620765684507), ('stdpbe', 0.0)])), ('PBED3-CP-atz', OrderedDict([('maxe', -0.35829999999999984), ('mine', -0.35829999999999984), ('me', -0.35829999999999984), ('mae', 0.35829999999999984), ('rmse', 0.35829999999999984), ('stde', 0.0), ('maxpe', -0.07181799959911803), ('minpe', -0.07181799959911803), ('mpe', -0.07181799959911803), ('mape', 0.07181799959911803), ('rmspe', 0.07181799959911803), ('stdpe', 0.0), ('maxpbe', -0.07181799959911803), ('minpbe', -0.07181799959911803), ('mpbe', -0.07181799959911803), ('mapbe', 0.07181799959911803), ('rmspbe', 0.07181799959911803), ('stdpbe', 0.0)]))])), ('default', OrderedDict([('PBED2-unCP-adz', OrderedDict([('maxe', -2.3946000000000005), ('mine', -0.4978999999999999), ('me', -1.066118181818182), ('mae', 1.066118181818182), ('rmse', 1.1638674256741852), ('stde', 0.4668826479343057), ('maxpe', -0.9447817836812142), ('minpe', -0.061746039436074), ('mpe', -0.26401067552006174), ('mape', 0.26401067552006174), ('rmspe', 0.33405559345594604), ('stdpe', 0.20467413791352582), ('maxpbe', -0.9447817836812142), ('minpbe', -0.061746039436074), ('mpbe', -0.26401067552006174), ('mapbe', 0.26401067552006174), ('rmspbe', 0.33405559345594604), ('stdpbe', 0.20467413791352582)])), ('PBED3-unCP-adz', OrderedDict([('maxe', -2.0275), ('mine', 0.1578999999999997), ('me', -0.696340909090909), ('mae', 0.7106954545454545), ('rmse', 0.8286872249637867), ('stde', 0.44925700344527514), ('maxpe', -1.1161290322580644), ('minpe', 0.01346121057118497), ('mpe', -0.20318853800472822), ('mape', 0.20441228442029047), ('rmspe', 0.3114472360868238), ('stdpe', 0.23603770649966685), ('maxpbe', -1.1161290322580644), ('minpbe', 0.01346121057118497), ('mpbe', -0.20318853800472822), ('mapbe', 0.20441228442029047), ('rmspbe', 0.3114472360868238), ('stdpbe', 0.23603770649966685)])), ('PBED3-unCP-atz', OrderedDict([('maxe', 1.4977999999999998), ('mine', -0.0680000000000005), ('me', -0.15478636363636372), ('mae', 0.4640772727272726), ('rmse', 0.5990962803939096), ('stde', 0.5787551596435658), ('maxpe', -0.5791271347248577), ('minpe', -0.012084592145015196), ('mpe', -0.06287883964868039), ('mape', 0.10880034993519644), ('rmspe', 0.16360583714185906), ('stdpe', 0.15104013198923008), ('maxpbe', -0.5791271347248577), ('minpbe', -0.012084592145015196), ('mpbe', -0.06287883964868039), ('mapbe', 0.10880034993519644), ('rmspbe', 0.16360583714185906), ('stdpbe', 0.15104013198923008)])), ('PBED3-CP-atz', OrderedDict([('maxe', 1.9853000000000005), ('mine', -0.0257000000000005), ('me', 0.04055000000000017), ('mae', 0.4566863636363635), ('rmse', 0.6306401534804283), ('stde', 0.6293351258922533), ('maxpe', -0.5406072106261858), ('minpe', -0.0012450947144033962), ('mpe', -0.027229940280411955), ('mape', 0.10593346551197276), ('rmspe', 0.15552668605747294), ('stdpe', 0.1531243952750343), ('maxpbe', -0.5406072106261858), ('minpbe', -0.0012450947144033962), ('mpbe', -0.027229940280411955), ('mapbe', 0.10593346551197276), ('rmspbe', 0.15552668605747294), ('stdpbe', 0.1531243952750343)]))])), ('weak_hb', OrderedDict([('PBED2-unCP-adz', OrderedDict([('maxe', -0.9252000000000002), ('mine', -0.7126000000000001), ('me', -0.8189000000000002), ('mae', 0.8189000000000002), ('rmse', 0.825770488695255), ('stde', 0.1063000000000004), ('maxpe', -0.29530801149058417), ('minpe', -0.14283423531769895), ('mpe', -0.21907112340414156), ('mape', 0.21907112340414156), ('rmspe', 0.23195736723513954), ('stdpe', 0.07623688808644259), ('maxpbe', -0.29530801149058417), ('minpbe', -0.14283423531769895), ('mpbe', -0.21907112340414156), ('mapbe', 0.21907112340414156), ('rmspbe', 0.23195736723513954), ('stdpbe', 0.07623688808644259)])), ('PBED3-unCP-adz', OrderedDict([('maxe', -0.5731000000000002), ('mine', -0.4579), ('me', -0.5155000000000001), ('mae', 0.5155000000000001), ('rmse', 0.518708019988124), ('stde', 0.057600000000000026), ('maxpe', -0.14615384615384613), ('minpe', -0.11487271998396476), ('mpe', -0.13051328306890544), ('mape', 0.13051328306890544), ('rmspe', 0.13144711587189065), ('stdpe', 0.015640563084940683), ('maxpbe', -0.14615384615384613), ('minpbe', -0.11487271998396476), ('mpbe', -0.13051328306890544), ('mapbe', 0.13051328306890544), ('rmspbe', 0.13144711587189065), ('stdpbe', 0.015640563084940683)])), ('PBED3-unCP-atz', OrderedDict([('maxe', -0.4129000000000005), ('mine', -0.26949999999999985), ('me', -0.34120000000000017), ('mae', 0.34120000000000017), ('rmse', 0.3486521619035226), ('stde', 0.07170000000000026), ('maxpe', -0.08601978933929137), ('minpe', -0.0827620765684507), ('mpe', -0.08439093295387104), ('mape', 0.08439093295387104), ('rmspe', 0.08440665102910481), ('stdpe', 0.001628856385419865), ('maxpbe', -0.08601978933929137), ('minpbe', -0.0827620765684507), ('mpbe', -0.08439093295387104), ('mapbe', 0.08439093295387104), ('rmspbe', 0.08440665102910481), ('stdpbe', 0.001628856385419865)])), ('PBED3-CP-atz', OrderedDict([('maxe', -0.35829999999999984), ('mine', -0.24630000000000019), ('me', -0.3023), ('mae', 0.3023), ('rmse', 0.3074431492162412), ('stde', 0.05599999999999975), ('maxpe', -0.07861474624960108), ('minpe', -0.07181799959911803), ('mpe', -0.07521637292435955), ('mape', 0.07521637292435955), ('rmspe', 0.07529310524313658), ('stdpe', 0.00339837332524156), ('maxpbe', -0.07861474624960108), ('minpbe', -0.07181799959911803), ('mpbe', -0.07521637292435955), ('mapbe', 0.07521637292435955), ('rmspbe', 0.07529310524313658), ('stdpbe', 0.00339837332524156)]))])), ('weak_mx', OrderedDict([('PBED2-unCP-adz', OrderedDict([('maxe', -1.4338000000000006), ('mine', -0.7286000000000001), ('me', -0.9803000000000001), ('mae', 0.9803000000000001), ('rmse', 1.0140399055264049), ('stde', 0.2594009252103777), ('maxpe', -0.5213903743315507), ('minpe', -0.24144461572340892), ('mpe', -0.31924008507143065), ('mape', 0.31924008507143065), ('rmspe', 0.33578932564143466), ('stdpe', 0.10411646987059814), ('maxpbe', -0.5213903743315507), ('minpbe', -0.24144461572340892), ('mpbe', -0.31924008507143065), ('mapbe', 0.31924008507143065), ('rmspbe', 0.33578932564143466), ('stdpbe', 0.10411646987059814)])), ('PBED3-unCP-adz', OrderedDict([('maxe', -0.8464999999999998), ('mine', -0.4200999999999997), ('me', -0.6593599999999998), ('mae', 0.6593599999999998), ('rmse', 0.6745053476437379), ('stde', 0.14213322764223696), ('maxpe', -0.4967914438502673), ('minpe', -0.09251266240916091), ('mpe', -0.24228596368490293), ('mape', 0.24228596368490293), ('rmspe', 0.2797374640673028), ('stdpe', 0.13982331924283384), ('maxpbe', -0.4967914438502673), ('minpbe', -0.09251266240916091), ('mpbe', -0.24228596368490293), ('mapbe', 0.24228596368490293), ('rmspbe', 0.2797374640673028), ('stdpbe', 0.13982331924283384)])), ('PBED3-unCP-atz', OrderedDict([('maxe', -0.46740000000000004), ('mine', -0.0680000000000005), ('me', -0.26374000000000014), ('mae', 0.26374000000000014), ('rmse', 0.3086965791841563), ('stde', 0.16042066699774069), ('maxpe', -0.3124331550802139), ('minpe', -0.012084592145015196), ('mpe', -0.11874912514280159), ('mape', 0.11874912514280159), ('rmspe', 0.16079603650203148), ('stdpe', 0.10841591503364204), ('maxpbe', -0.3124331550802139), ('minpbe', -0.012084592145015196), ('mpbe', -0.11874912514280159), ('mapbe', 0.11874912514280159), ('rmspbe', 0.16079603650203148), ('stdpbe', 0.10841591503364204)])), ('PBED3-CP-atz', OrderedDict([('maxe', -0.39080000000000004), ('mine', 0.05970000000000031), ('me', -0.12940000000000004), ('mae', 0.22927999999999998), ('rmse', 0.25454278225870003), ('stde', 0.21919778283550212), ('maxpe', -0.26122994652406417), ('minpe', 0.013146883946267408), ('mpe', -0.07911249529862252), ('mape', 0.09787755774508751), ('rmspe', 0.13113300224075142), ('stdpe', 0.10458048271211197), ('maxpbe', -0.26122994652406417), ('minpbe', 0.013146883946267408), ('mpbe', -0.07911249529862252), ('mapbe', 0.09787755774508751), ('rmspbe', 0.13113300224075142), ('stdpbe', 0.10458048271211197)]))])), ('hb', OrderedDict([('PBED2-unCP-adz', OrderedDict([('maxe', -2.3946000000000005), ('mine', -0.7126000000000001), ('me', -1.4630142857142858), ('mae', 1.4630142857142858), ('rmse', 1.5606016179666098), ('stde', 0.543200340386416), ('maxpe', -0.29530801149058417), ('minpe', -0.061746039436074), ('mpe', -0.13269735136933422), ('mape', 0.13269735136933422), ('rmspe', 0.15101769099717488), ('stdpe', 0.07209546402986558), ('maxpbe', -0.29530801149058417), ('minpbe', -0.061746039436074), ('mpbe', -0.13269735136933422), ('mapbe', 0.13269735136933422), ('rmspbe', 0.15101769099717488), ('stdpbe', 0.07209546402986558)])), ('PBED3-unCP-adz', OrderedDict([('maxe', -2.0275), ('mine', -0.4579), ('me', -1.0987714285714285), ('mae', 1.0987714285714285), ('rmse', 1.2151506373403138), ('stde', 0.5189339256434033), ('maxpe', -0.14615384615384613), ('minpe', -0.04612179642459192), ('mpe', -0.09166760005096533), ('mape', 0.09166760005096533), ('rmspe', 0.09808382703715014), ('stdpe', 0.03489252394353043), ('maxpbe', -0.14615384615384613), ('minpbe', -0.04612179642459192), ('mpbe', -0.09166760005096533), ('mapbe', 0.09166760005096533), ('rmspbe', 0.09808382703715014), ('stdpbe', 0.03489252394353043)])), ('PBED3-unCP-atz', OrderedDict([('maxe', -1.2959999999999994), ('mine', -0.26949999999999985), ('me', -0.6691857142857142), ('mae', 0.6691857142857142), ('rmse', 0.763217120390484), ('stde', 0.3670025240418122), ('maxpe', -0.08601978933929137), ('minpe', -0.01839542657816982), ('mpe', -0.05676572919185587), ('mape', 0.05676572919185587), ('rmspe', 0.062024370131768376), ('stdpe', 0.024993488743260354), ('maxpbe', -0.08601978933929137), ('minpbe', -0.01839542657816982), ('mpbe', -0.05676572919185587), ('mapbe', 0.05676572919185587), ('rmspbe', 0.062024370131768376), ('stdpbe', 0.024993488743260354)])), ('PBED3-CP-atz', OrderedDict([('maxe', -0.9992999999999981), ('mine', -0.0257000000000005), ('me', -0.44627142857142826), ('mae', 0.44627142857142826), ('rmse', 0.5464724029105741), ('stde', 0.31539483062294055), ('maxpe', -0.07861474624960108), ('minpe', -0.0012450947144033962), ('mpe', -0.04224086284140728), ('mape', 0.04224086284140728), ('rmspe', 0.05018917199538318), ('stdpe', 0.027104658123569332), ('maxpbe', -0.07861474624960108), ('minpbe', -0.0012450947144033962), ('mpbe', -0.04224086284140728), ('mapbe', 0.04224086284140728), ('rmspbe', 0.05018917199538318), ('stdpbe', 0.027104658123569332)]))])), ('s11', OrderedDict([('PBED2-unCP-adz', OrderedDict([('maxe', -1.7123999999999988), ('mine', -0.4978999999999999), ('me', -0.9169272727272726), ('mae', 0.9169272727272726), ('rmse', 0.9729695389046684), ('stde', 0.3254444655625427), ('maxpe', -0.9447817836812142), ('minpe', -0.0804196239571659), ('mpe', -0.35524966659176394), ('mape', 0.35524966659176394), ('rmspe', 0.4300942454841739), ('stdpe', 0.24244326013531786), ('maxpbe', -0.9447817836812142), ('minpbe', -0.0804196239571659), ('mpbe', -0.35524966659176394), ('mapbe', 0.35524966659176394), ('rmspbe', 0.4300942454841739), ('stdpbe', 0.24244326013531786)])), ('PBED3-unCP-adz', OrderedDict([('maxe', -1.2087000000000003), ('mine', -0.4200999999999997), ('me', -0.6568545454545452), ('mae', 0.6568545454545452), ('rmse', 0.6903768773121478), ('stde', 0.21251432620643537), ('maxpe', -1.1161290322580644), ('minpe', -0.054333208815838516), ('mpe', -0.29934000400507155), ('mape', 0.29934000400507155), ('rmspe', 0.4185390428246815), ('stdpe', 0.2925243449199474), ('maxpbe', -1.1161290322580644), ('minpbe', -0.054333208815838516), ('mpbe', -0.29934000400507155), ('mapbe', 0.29934000400507155), ('rmspbe', 0.4185390428246815), ('stdpbe', 0.2925243449199474)])), ('PBED3-unCP-atz', OrderedDict([('maxe', -1.0304000000000002), ('mine', -0.09009999999999962), ('me', -0.3734272727272726), ('mae', 0.3734272727272726), ('rmse', 0.44026458676986086), ('stde', 0.23320587116774627), ('maxpe', -0.5791271347248577), ('minpe', -0.019841444615723326), ('mpe', -0.15465021220687922), ('mape', 0.15465021220687922), ('rmspe', 0.21845944825399646), ('stdpe', 0.15429790146274766), ('maxpbe', -0.5791271347248577), ('minpbe', -0.019841444615723326), ('mpbe', -0.15465021220687922), ('mapbe', 0.15465021220687922), ('rmspbe', 0.21845944825399646), ('stdpbe', 0.15429790146274766)])), ('PBED3-CP-atz', OrderedDict([('maxe', -0.7712000000000003), ('mine', 0.05970000000000031), ('me', -0.27088181818181795), ('mae', 0.28173636363636345), ('rmse', 0.33509731964962597), ('stde', 0.19726442714000952), ('maxpe', -0.5406072106261858), ('minpe', -0.013074336944340511), ('mpe', -0.12369051904417727), ('mape', 0.12608086157986226), ('rmspe', 0.19262486894364772), ('stdpe', 0.1476651469851281), ('maxpbe', -0.5406072106261858), ('minpbe', -0.013074336944340511), ('mpbe', -0.12369051904417727), ('mapbe', 0.12608086157986226), ('rmspbe', 0.19262486894364772), ('stdpbe', 0.1476651469851281)]))])), ('small', OrderedDict([('PBED2-unCP-adz', OrderedDict([('maxe', -0.7799999999999998), ('mine', -0.4978999999999999), ('me', -0.6635), ('mae', 0.6635), ('rmse', 0.6743152502106612), ('stde', 0.12028635278645142), ('maxpe', -0.9447817836812142), ('minpe', -0.14283423531769895), ('mpe', -0.536335464443488), ('mape', 0.536335464443488), ('rmspe', 0.6284537002305057), ('stdpe', 0.32756422715797656), ('maxpbe', -0.9447817836812142), ('minpbe', -0.14283423531769895), ('mpbe', -0.536335464443488), ('mapbe', 0.536335464443488), ('rmspbe', 0.6284537002305057), ('stdpbe', 0.32756422715797656)])), ('PBED3-unCP-adz', OrderedDict([('maxe', -0.7431999999999999), ('mine', -0.5731000000000002), ('me', -0.6348333333333334), ('mae', 0.6348333333333334), ('rmse', 0.6394708984777963), ('stde', 0.0768743708194663), ('maxpe', -1.1161290322580644), ('minpe', -0.11487271998396476), ('mpe', -0.5759310653640989), ('mape', 0.5759310653640989), ('rmspe', 0.7084587725310653), ('stdpe', 0.41257392104300256), ('maxpbe', -1.1161290322580644), ('minpbe', -0.11487271998396476), ('mpbe', -0.5759310653640989), ('mapbe', 0.5759310653640989), ('rmspbe', 0.7084587725310653), ('stdpbe', 0.41257392104300256)])), ('PBED3-unCP-atz', OrderedDict([('maxe', -0.46740000000000004), ('mine', -0.3052), ('me', -0.3951666666666669), ('mae', 0.3951666666666669), ('rmse', 0.40087246932991893), ('stde', 0.06739467502868599), ('maxpe', -0.5791271347248577), ('minpe', -0.0827620765684507), ('mpe', -0.32477412212450746), ('mape', 0.32477412212450746), ('rmspe', 0.38290654903684723), ('stdpe', 0.20282799336768834), ('maxpbe', -0.5791271347248577), ('minpbe', -0.0827620765684507), ('mpbe', -0.32477412212450746), ('mapbe', 0.32477412212450746), ('rmspbe', 0.38290654903684723), ('stdpbe', 0.20282799336768834)])), ('PBED3-CP-atz', OrderedDict([('maxe', -0.39080000000000004), ('mine', -0.28489999999999993), ('me', -0.3446666666666666), ('mae', 0.3446666666666666), ('rmse', 0.34750133812691997), ('stde', 0.0442952467979228), ('maxpe', -0.5406072106261858), ('minpe', -0.07181799959911803), ('mpe', -0.2912183855831227), ('mape', 0.2912183855831227), ('rmspe', 0.34912035470517877), ('stdpe', 0.1925535612961483), ('maxpbe', -0.5406072106261858), ('minpbe', -0.07181799959911803), ('mpbe', -0.2912183855831227), ('mapbe', 0.2912183855831227), ('rmspbe', 0.34912035470517877), ('stdpbe', 0.1925535612961483)]))])), ('mx', OrderedDict([('PBED2-unCP-adz', OrderedDict([('maxe', -1.4338000000000006), ('mine', -0.5519999999999996), ('me', -0.9693375), ('mae', 0.9693375), ('rmse', 1.0155516598135221), ('stde', 0.3028695838867778), ('maxpe', -0.5213903743315507), ('minpe', -0.07777934338452862), ('mpe', -0.2355912890336063), ('mape', 0.2355912890336063), ('rmspe', 0.2721627735161), ('stdpe', 0.13626929154970954), ('maxpbe', -0.5213903743315507), ('minpbe', -0.07777934338452862), ('mpbe', -0.2355912890336063), ('mapbe', 0.2355912890336063), ('rmspbe', 0.2721627735161), ('stdpbe', 0.13626929154970954)])), ('PBED3-unCP-adz', OrderedDict([('maxe', -0.8464999999999998), ('mine', 0.1578999999999997), ('me', -0.4724624999999999), ('mae', 0.5119374999999998), ('rmse', 0.5596854618890863), ('stde', 0.30004500053117017), ('maxpe', -0.4967914438502673), ('minpe', 0.01346121057118497), ('mpe', -0.1595800018304907), ('mape', 0.16294530447328695), ('rmspe', 0.22212013021224256), ('stdpe', 0.15450428881194261), ('maxpbe', -0.4967914438502673), ('minpbe', 0.01346121057118497), ('mpbe', -0.1595800018304907), ('mapbe', 0.16294530447328695), ('rmspbe', 0.22212013021224256), ('stdpbe', 0.15450428881194261)])), ('PBED3-unCP-atz', OrderedDict([('maxe', 1.4977999999999998), ('mine', -0.0680000000000005), ('me', 0.10456249999999978), ('mae', 0.43423749999999994), ('rmse', 0.611440214779826), ('stde', 0.6024332492847235), ('maxpe', -0.3124331550802139), ('minpe', -0.012084592145015196), ('mpe', -0.04908315458334473), ('mape', 0.09935325184515725), ('rmspe', 0.13631374225203313), ('stdpe', 0.12717028058041394), ('maxpbe', -0.3124331550802139), ('minpbe', -0.012084592145015196), ('mpbe', -0.04908315458334473), ('mapbe', 0.09935325184515725), ('rmspbe', 0.13631374225203313), ('stdpbe', 0.12717028058041394)])), ('PBED3-CP-atz', OrderedDict([('maxe', 1.9853000000000005), ('mine', 0.05970000000000031), ('me', 0.32520000000000016), ('mae', 0.5493750000000002), ('rmse', 0.8046313969762803), ('stde', 0.7359868511053714), ('maxpe', -0.26122994652406417), ('minpe', 0.013146883946267408), ('mpe', -0.010283231116903853), ('mape', 0.10033555203541493), ('rmspe', 0.1252874967800652), ('stdpe', 0.12486477488551842), ('maxpbe', -0.26122994652406417), ('minpbe', 0.013146883946267408), ('mpbe', -0.010283231116903853), ('mapbe', 0.10033555203541493), ('rmspbe', 0.1252874967800652), ('stdpbe', 0.12486477488551842)]))])), ('mxddnp', OrderedDict([('PBED2-unCP-adz', OrderedDict([('maxe', -1.4338000000000006), ('mine', -0.4978999999999999), ('me', -0.8386699999999999), ('mae', 0.8386699999999999), ('rmse', 0.8788822736862998), ('stde', 0.26280540728835866), ('maxpe', -0.9447817836812142), ('minpe', -0.07777934338452862), ('mpe', -0.3982537094388231), ('mape', 0.3982537094388231), ('rmspe', 0.4590549060265579), ('stdpe', 0.22830985450757346), ('maxpbe', -0.9447817836812142), ('minpbe', -0.07777934338452862), ('mpbe', -0.3982537094388231), ('mapbe', 0.3982537094388231), ('rmspbe', 0.4590549060265579), ('stdpbe', 0.22830985450757346)])), ('PBED3-unCP-adz', OrderedDict([('maxe', -0.8464999999999998), ('mine', -0.34219999999999917), ('me', -0.6032899999999998), ('mae', 0.6032899999999998), ('rmse', 0.6205209174556486), ('stde', 0.1452149610060896), ('maxpe', -1.1161290322580644), ('minpe', -0.04821755671410443), ('mpe', -0.33806998924835086), ('mape', 0.33806998924835086), ('rmspe', 0.4452687589828981), ('stdpe', 0.28978086564814826), ('maxpbe', -1.1161290322580644), ('minpbe', -0.04821755671410443), ('mpbe', -0.33806998924835086), ('mapbe', 0.33806998924835086), ('rmspbe', 0.4452687589828981), ('stdpbe', 0.28978086564814826)])), ('PBED3-unCP-atz', OrderedDict([('maxe', -0.46740000000000004), ('mine', -0.0680000000000005), ('me', -0.19602000000000003), ('mae', 0.2286200000000001), ('rmse', 0.2631673801974706), ('stde', 0.17559393383599567), ('maxpe', -0.5791271347248577), ('minpe', -0.012084592145015196), ('mpe', -0.14681435300440054), ('mape', 0.1514078432115303), ('rmspe', 0.22549069182372092), ('stdpe', 0.17114788298731465), ('maxpbe', -0.5791271347248577), ('minpbe', -0.012084592145015196), ('mpbe', -0.14681435300440054), ('mapbe', 0.1514078432115303), ('rmspbe', 0.22549069182372092), ('stdpbe', 0.17114788298731465)])), ('PBED3-CP-atz', OrderedDict([('maxe', -0.39080000000000004), ('mine', 0.05970000000000031), ('me', -0.07246999999999992), ('mae', 0.2182500000000001), ('rmse', 0.24573951045772033), ('stde', 0.23481057493222074), ('maxpe', -0.5406072106261858), ('minpe', 0.013146883946267408), ('mpe', -0.10345746470610243), ('mape', 0.1303648200591738), ('rmspe', 0.2000448141776435), ('stdpe', 0.17121472096742582), ('maxpbe', -0.5406072106261858), ('minpbe', 0.013146883946267408), ('mpbe', -0.10345746470610243), ('mapbe', 0.1303648200591738), ('rmspbe', 0.2000448141776435), ('stdpbe', 0.17121472096742582)]))])), ('odd', OrderedDict([('PBED2-unCP-adz', OrderedDict([('maxe', -1.7123999999999988), ('mine', -0.9252000000000002), ('me', -1.304033333333334), ('mae', 1.304033333333334), ('rmse', 1.3432124490687745), ('stde', 0.32205084829711095), ('maxpe', -0.29530801149058417), ('minpe', -0.061746039436074), ('mpe', -0.1494558135947603), ('mape', 0.1494558135947603), ('rmspe', 0.18198674878852614), ('stdpe', 0.10383706716460356), ('maxpbe', -0.29530801149058417), ('minpbe', -0.061746039436074), ('mpbe', -0.1494558135947603), ('mapbe', 0.1494558135947603), ('rmspbe', 0.18198674878852614), ('stdpbe', 0.10383706716460356)])), ('PBED3-unCP-adz', OrderedDict([('maxe', -1.2087000000000003), ('mine', -0.4579), ('me', -0.8728666666666673), ('mae', 0.8728666666666673), ('rmse', 0.926810318601745), ('stde', 0.31157847950217793), ('maxpe', -0.14615384615384613), ('minpe', -0.04612179642459192), ('mpe', -0.08557644332948416), ('mape', 0.08557644332948416), ('rmspe', 0.09599035484835873), ('stdpe', 0.04348356667741746), ('maxpbe', -0.14615384615384613), ('minpbe', -0.04612179642459192), ('mpbe', -0.08557644332948416), ('mapbe', 0.08557644332948416), ('rmspbe', 0.09599035484835873), ('stdpbe', 0.04348356667741746)])), ('PBED3-unCP-atz', OrderedDict([('maxe', -1.0304000000000002), ('mine', -0.26949999999999985), ('me', -0.5598666666666677), ('mae', 0.5598666666666677), ('rmse', 0.6528211853180019), ('stde', 0.3357451646048761), ('maxpe', -0.08601978933929137), ('minpe', -0.01839542657816982), ('mpe', -0.0531203637480252), ('mape', 0.0531203637480252), ('rmspe', 0.05988000526713615), ('stdpe', 0.02763769140267946), ('maxpbe', -0.08601978933929137), ('minpbe', -0.01839542657816982), ('mpbe', -0.0531203637480252), ('mapbe', 0.0531203637480252), ('rmspbe', 0.05988000526713615), ('stdpbe', 0.02763769140267946)])), ('PBED3-CP-atz', OrderedDict([('maxe', -0.7712000000000003), ('mine', -0.0257000000000005), ('me', -0.34773333333333367), ('mae', 0.34773333333333367), ('rmse', 0.46764431640582016), ('stde', 0.31268632134385976), ('maxpe', -0.07861474624960108), ('minpe', -0.0012450947144033962), ('mpe', -0.04032797592559371), ('mape', 0.04032797592559371), ('rmspe', 0.051228309572350694), ('stdpe', 0.03159104397428695), ('maxpbe', -0.07861474624960108), ('minpbe', -0.0012450947144033962), ('mpbe', -0.04032797592559371), ('mapbe', 0.04032797592559371), ('rmspbe', 0.051228309572350694), ('stdpbe', 0.03159104397428695)]))]))])

In [ ]:
mydb.plot_modelchems(['PBED2-unCP-adz', 'PBED3-unCP-adz', 'PBED3-unCP-atz', 'PBED3-CP-atz'])

In [23]:
mydb.load_qcdata_byproject('pt2')


Database S22: S22_pt2 load_pt2 results loaded

In [24]:
mydb.plot_modelchems(['PBED2-unCP-adz', 'PBED3-unCP-adz', 'PBED3-unCP-atz', 'PBED3-CP-atz'], benchmark='MP2C-CP-atqzadz', xlimit=3.0, sset='s11')



In [25]:
mydb.plot_bars(['PBED2-unCP-adz', 'PBED3-unCP-adz', 'PBED3-unCP-atz', 'PBED3-CP-atz', None, 'MP2C-CP-atqzadz'])



In [26]:
mydb.plot_bars(['PBED2-unCP-adz', 'PBED3-unCP-adz', 'PBED3-unCP-atz', 'PBED3-CP-atz', None, 'MP2C-CP-atqzadz'], sset=['default', 'hb', 'mxddnp', 'mxddpp'])



In [27]:
mydb.plot_flat('PBED2-unCP-adz')


---------------------------------------------------------------------------
AssertionError                            Traceback (most recent call last)
<ipython-input-27-d70a3a8562bd> in <module>()
----> 1 mydb.plot_flat('PBED2-unCP-adz')

/Users/loriab/linux/qcdb/qcdb/dbwrap.pyc in plot_flat(self, modelchem, benchmark, sset, failoninc, verbose, color, xlimit, view)
    841         else:
    842             # if running from Canopy, call mpl directly
--> 843             mpl.flat(dbdat, color=color, title=mc, mae=mae, mape=mapbe, xlimit=xlimit, view=view)
    844 
    845     def plot_bars(self, modelchem, benchmark='default', sset=['default', 'hb', 'mx', 'dd'], failoninc=True, verbose=False):

/Users/loriab/linux/qcdb/qcdb/mpl.pyc in flat(data, color, title, xlimit, mae, mape, view)
    292     plt.show()
    293     #plt.savefig('mplflat_' + title + '.pdf', bbox_inches='tight', transparent=True, format='PDF')
--> 294     plt.savefig(os.environ['HOME'] + os.sep + 'mplflat_' + title + '.pdf', bbox_inches='tight', transparent=True, format='PDF')
    295     if not view:
    296         plt.close()

/Applications/Canopy.app/appdata/canopy-1.0.1.1189.macosx-x86_64/Canopy.app/Contents/lib/python2.7/site-packages/matplotlib/pyplot.pyc in savefig(*args, **kwargs)
    470 def savefig(*args, **kwargs):
    471     fig = gcf()
--> 472     return fig.savefig(*args, **kwargs)
    473 
    474 @docstring.copy_dedent(Figure.ginput)

/Applications/Canopy.app/appdata/canopy-1.0.1.1189.macosx-x86_64/Canopy.app/Contents/lib/python2.7/site-packages/matplotlib/figure.pyc in savefig(self, *args, **kwargs)
   1361             kwargs.setdefault('edgecolor', rcParams['savefig.edgecolor'])
   1362 
-> 1363         self.canvas.print_figure(*args, **kwargs)
   1364 
   1365         if transparent:

/Applications/Canopy.app/appdata/canopy-1.0.1.1189.macosx-x86_64/Canopy.app/Contents/lib/python2.7/site-packages/matplotlib/backend_bases.pyc in print_figure(self, filename, dpi, facecolor, edgecolor, orientation, format, **kwargs)
   2052                     **kwargs)
   2053                 renderer = self.figure._cachedRenderer
-> 2054                 bbox_inches = self.figure.get_tightbbox(renderer)
   2055 
   2056                 bbox_extra_artists = kwargs.pop("bbox_extra_artists", None)

/Applications/Canopy.app/appdata/canopy-1.0.1.1189.macosx-x86_64/Canopy.app/Contents/lib/python2.7/site-packages/matplotlib/figure.pyc in get_tightbbox(self, renderer)
   1494                 bb.append(ax.get_tightbbox(renderer))
   1495 
-> 1496         _bbox = Bbox.union([b for b in bb if b.width!=0 or b.height!=0])
   1497 
   1498         bbox_inches = TransformedBbox(_bbox,

/Applications/Canopy.app/appdata/canopy-1.0.1.1189.macosx-x86_64/Canopy.app/Contents/lib/python2.7/site-packages/matplotlib/transforms.pyc in union(bboxes)
    712         Return a :class:`Bbox` that contains all of the given bboxes.
    713         """
--> 714         assert(len(bboxes))
    715 
    716         if len(bboxes) == 1:

AssertionError: 
<matplotlib.figure.Figure at 0x10bd98550>

In [29]:
mydb.table_simple1(['PBED2', 'PBED3', 'B3LYPD2', 'B3LYPD3'], ['adz', 'tz', 'atz'], opt=['unCP'])


\documentclass[aip,jcp,preprint,superscriptaddress,floatfix]{revtex4-1}
\usepackage{bm}
\usepackage{dcolumn}
\usepackage{rotating}
\begin{document}

\begingroup
\squeezetable
\begin{table}[h!tp]
\renewcommand{\baselinestretch}{1}
\caption{
\label{tbl:qcdb-smmerge-unCP-S22-mae}}
\begin{ruledtabular}
\begin{tabular}{ldddd}
\multicolumn{1}{c}{\textbf{Method \& Basis Set}} & \multicolumn{4}{c}{\textbf{S22}} \\
\cline{2-5}
\multicolumn{1}{c}{\textbf{}} & \multicolumn{1}{c}{\textbf{HB}} & \multicolumn{1}{c}{\textbf{MX}} & \multicolumn{1}{c}{\textbf{DD}} & \multicolumn{1}{c}{\textbf{TT}} \\
\hline
\textbf{aug-cc-pVDZ} \\
\enspace PBE-D2               &     1.46 &     0.97 &     0.78 &     1.07 \\
\enspace PBE-D3               &     1.10 &     0.51 &     0.55 &     0.71 \\
\enspace B3LYP-D2             &     1.37 &     1.17 &     0.63 &     1.06 \\
\enspace B3LYP-D3             &     1.11 &     0.79 &     0.50 &     0.80 \\
\hline
\textbf{cc-pVTZ} \\
\enspace PBE-D2               &     2.37 &     1.03 &     0.34 &     1.24 \\
\enspace PBE-D3               &     2.01 &     0.62 &     0.22 &     0.94 \\
\enspace B3LYP-D2             &     2.15 &     1.30 &     0.30 &     1.25 \\
\enspace B3LYP-D3             &     1.89 &     0.91 &     0.17 &     0.99 \\
\hline
\textbf{aug-cc-pVTZ} \\
\enspace PBE-D2               &     1.03 &     0.39 &     0.22 &     0.54 \\
\enspace PBE-D3               &     0.67 &     0.43 &     0.29 &     0.46 \\
\enspace B3LYP-D2             &     0.94 &     0.67 &     0.16 &     0.59 \\
\enspace B3LYP-D3             &     0.69 &     0.30 &     0.17 &     0.38 \\
\end{tabular}
\end{ruledtabular}
\footnotetext[1]{Errors with respect to Gold Standard (see Sec. II D for plot details). Guide lines are at 0, 0.3, and 1.0 kcal/mol overbound ($-$) and underbound ($+$).}
\end{table}
\endgroup
\clearpage

\end{document}

In [30]:
mydb.table_simple2(['PBED2', 'PBED3', 'B3LYPD2', 'B3LYPD3'], ['adz', 'tz', 'atz'], opt=['unCP'])


\documentclass[aip,jcp,preprint,superscriptaddress,floatfix]{revtex4-1}
\usepackage{bm}
\usepackage{dcolumn}
\usepackage{rotating}
\begin{document}

\begingroup
\squeezetable
\begin{table}[h!tp]
\renewcommand{\baselinestretch}{1}
\caption{
\label{tbl:qcdb-smmerge-unCP-S22}}
\begin{ruledtabular}
\begin{tabular}{ldddddddddddd}
\multicolumn{1}{c}{\textbf{Method \& Basis Set}} & \multicolumn{4}{c}{\textbf{MAE}} & \multicolumn{4}{c}{\textbf{MA\%E}} & \multicolumn{1}{c}{\textbf{maxE}} & \multicolumn{1}{c}{\textbf{min\%E}} & \multicolumn{1}{c}{\textbf{rmsE}} & \multicolumn{1}{c}{\textbf{devE}} \\
\cline{2-5}\cline{6-9}\cline{10-10}\cline{11-11}\cline{12-12}\cline{13-13}
\multicolumn{1}{c}{\textbf{}} & \multicolumn{1}{c}{\textbf{HB}} & \multicolumn{1}{c}{\textbf{MX}} & \multicolumn{1}{c}{\textbf{DD}} & \multicolumn{1}{c}{\textbf{TT}} & \multicolumn{1}{c}{\textbf{HB}} & \multicolumn{1}{c}{\textbf{MX}} & \multicolumn{1}{c}{\textbf{DD}} & \multicolumn{1}{c}{\textbf{TT}} & \multicolumn{1}{c}{\textbf{TT }} & \multicolumn{1}{c}{\textbf{ TT}} & \multicolumn{1}{c}{\textbf{TT }} & \multicolumn{1}{c}{\textbf{ TT}} \\
\hline
\textbf{aug-cc-pVDZ} \\
\enspace PBE-D2               &     1.46 &     0.97 &     0.78 &     1.07 &     13.3 &     23.6 &     42.8 &     26.4 &    -2.39 &     -6.2 &     1.16 &     0.47 \\
\enspace PBE-D3               &     1.10 &     0.51 &     0.55 &     0.71 &      9.2 &     16.3 &     36.5 &     20.4 &    -2.03 &      1.3 &     0.83 &     0.45 \\
\enspace B3LYP-D2             &     1.37 &     1.17 &     0.63 &     1.06 &     11.4 &     23.0 &     31.3 &     21.9 &    -2.47 &     -8.1 &     1.21 &     0.58 \\
\enspace B3LYP-D3             &     1.11 &     0.79 &     0.50 &     0.80 &      7.7 &     17.6 &     28.4 &     17.9 &    -1.78 &     -5.4 &     0.91 &     0.44 \\
\hline
\textbf{cc-pVTZ} \\
\enspace PBE-D2               &     2.37 &     1.03 &     0.34 &     1.24 &     26.3 &     24.7 &     20.6 &     23.9 &    -3.17 &     -5.8 &     1.52 &     0.89 \\
\enspace PBE-D3               &     2.01 &     0.62 &     0.22 &     0.94 &     22.2 &     17.9 &     16.9 &     18.9 &    -2.67 &     -2.8 &     1.25 &     0.90 \\
\enspace B3LYP-D2             &     2.15 &     1.30 &     0.30 &     1.25 &     22.9 &     25.1 &     12.9 &     20.5 &    -2.92 &     -2.7 &     1.52 &     0.86 \\
\enspace B3LYP-D3             &     1.89 &     0.91 &     0.17 &     0.99 &     19.2 &     19.8 &      9.0 &     16.2 &    -2.60 &     -2.3 &     1.25 &     0.77 \\
\hline
\textbf{aug-cc-pVTZ} \\
\enspace PBE-D2               &     1.03 &     0.39 &     0.22 &     0.54 &      9.8 &     12.5 &     16.2 &     12.8 &    -1.66 &     -0.7 &     0.71 &     0.47 \\
\enspace PBE-D3               &     0.67 &     0.43 &     0.29 &     0.46 &      5.7 &      9.9 &     17.2 &     10.9 &     1.50 &     -1.2 &     0.60 &     0.58 \\
\enspace B3LYP-D2             &     0.94 &     0.67 &     0.16 &     0.59 &      8.0 &     13.1 &      8.4 &     10.0 &    -1.47 &     -0.8 &     0.74 &     0.46 \\
\enspace B3LYP-D3             &     0.69 &     0.30 &     0.17 &     0.38 &      4.5 &      7.9 &      7.4 &      6.7 &    -1.15 &      0.5 &     0.50 &     0.39 \\
\end{tabular}
\end{ruledtabular}
\footnotetext[1]{Errors with respect to Gold Standard (see Sec. II D for plot details). Guide lines are at 0, 0.3, and 1.0 kcal/mol overbound ($-$) and underbound ($+$).}
\end{table}
\endgroup
\clearpage

\end{document}

In [ ]:
mydb.table_simple3(['PBED2', 'PBED3', 'B3LYPD2', 'B3LYPD3'], ['adz', 'tz', 'atz'], opt=['unCP'], err=['mae', 'mape'])

In [ ]:
mydb.table_simple4(['PBED2', 'PBED3', 'B3LYPD2', 'B3LYPD3'], ['adz', 'tz', 'atz'], opt=['unCP'])

Part III: Pandas & Matplotlib w/o qcdb

Part IV: Pandas & Matplotlib w/qcdb


In [31]:
import sys
sys.path.append('/Users/loriab/linux/qcdb')
sys.path.append('/Users/loriab/linux/qcdb/databases')
import qcdb

In [32]:
asdf = qcdb.Database('A24')
asdf.load_qcdata_byproject('parenq', pythonpath='/Users/loriab')
asdf.load_qcdata_byproject('dilabio')


Database A24: Unparsed attributes ['DATA', 're']
Database A24: A24_parenq load_parenq results loaded
Database A24: A24_dilabio load_dilabio results loaded

In [33]:
print asdf.hrxn[2]


  ==> 2 Reaction <==

  Database reaction:    A24-2
  Index:                2
  LaTeX representation: None
  Tagline:               water_water_Cs 
  Comment:              None
  Benchmark:            -5.015000
  Color:                0.770629439138
  Reaction matrix:
      default
         1  A24-2-dimer
        -1  A24-2-monoA-unCP
        -1  A24-2-monoB-unCP
      SA
         1  A24-2-dimer
      CP
         1  A24-2-dimer
        -1  A24-2-monoA-CP
        -1  A24-2-monoB-CP
  Data:
         -5.01  AVE
         -4.77  CCSD-CP-a56z
         -4.74  CCSD-CP-a5z
         -4.75  CCSD-CP-a6z
         -4.69  CCSD-CP-adtz
         -4.20  CCSD-CP-adz
         -4.77  CCSD-CP-aq5z
         -4.70  CCSD-CP-aqz
         -4.79  CCSD-CP-atqz
         -4.54  CCSD-CP-atz
         -5.06  CCSD-fno1e4_CP-adtz
         -4.14  CCSD-fno1e4_CP-adz
         -4.78  CCSD-fno1e4_CP-atz
         -4.14  CCSD-fno1e4_mrcc_CP-adz
         -4.78  CCSD-fno1e4_mrcc_CP-atz
         -4.69  CCSD-fno1e5_CP-adtz
         -4.25  CCSD-fno1e5_CP-adz
         -4.56  CCSD-fno1e5_CP-atz
         -4.21  CCSD-fno1e6_CP-adz
         -4.21  CCSD-fno5e5_CP-adz
         -4.20  CCSD-full_CP-adz
         -4.22  CCSD-full_CP-hadz
         -4.02  CCSD-full_CP-jadz
         -4.77  CCSD-unCP-a56z
         -4.82  CCSD-unCP-a5z
         -4.79  CCSD-unCP-a6z
         -5.04  CCSD-unCP-adtz
         -5.00  CCSD-unCP-adz
         -4.78  CCSD-unCP-aq5z
         -4.88  CCSD-unCP-aqz
         -4.82  CCSD-unCP-atqz
         -4.97  CCSD-unCP-atz
         -6.53  CCSDFULLT-fno1e3_CP-adz
         -5.36  CCSDFULLT-fno1e4_CP-adtz
         -4.29  CCSDFULLT-fno1e4_CP-adz
         -5.04  CCSDFULLT-fno1e4_CP-atz
         -4.29  CCSDFULLT-fno1e4_mrcc_CP-adz
         -5.04  CCSDFULLT-fno1e4_mrcc_CP-atz
         -4.93  CCSDFULLT-fno1e5_CP-adtz
         -4.42  CCSDFULLT-fno1e5_CP-adz
         -4.77  CCSDFULLT-fno1e5_CP-atz
         -4.38  CCSDFULLT-fno1e6_CP-adz
         -4.38  CCSDFULLT-fno5e5_CP-adz
         -4.93  CCSDFULLT-full_CP-adtz
         -4.37  CCSDFULLT-full_CP-adz
         -4.76  CCSDFULLT-full_CP-atz
         -4.37  CCSDFULLT-full_CP-hadz
         -4.11  CCSDFULLT-full_CP-jadz
         -5.01  CCSDT-CP-a56z
         -4.98  CCSDT-CP-a5z
         -4.99  CCSDT-CP-a6z
         -4.93  CCSDT-CP-adtz
         -4.38  CCSDT-CP-adz
         -5.02  CCSDT-CP-aq5z
         -4.94  CCSDT-CP-aqz
         -5.04  CCSDT-CP-atqz
         -4.76  CCSDT-CP-atz
         -5.36  CCSDT-fno1e4_CP-adtz
         -4.30  CCSDT-fno1e4_CP-adz
         -5.04  CCSDT-fno1e4_CP-atz
         -4.30  CCSDT-fno1e4_mrcc_CP-adz
         -5.04  CCSDT-fno1e4_mrcc_CP-atz
         -4.94  CCSDT-fno1e5_CP-adtz
         -4.42  CCSDT-fno1e5_CP-adz
         -4.78  CCSDT-fno1e5_CP-atz
         -4.38  CCSDT-fno1e6_CP-adz
         -4.39  CCSDT-fno5e5_CP-adz
         -4.93  CCSDT-full_CP-adtz
         -4.38  CCSDT-full_CP-adz
         -4.76  CCSDT-full_CP-atz
         -4.38  CCSDT-full_CP-hadz
         -4.11  CCSDT-full_CP-jadz
         -5.01  CCSDT-unCP-a56z
         -5.06  CCSDT-unCP-a5z
         -5.04  CCSDT-unCP-a6z
         -5.28  CCSDT-unCP-adtz
         -5.27  CCSDT-unCP-adz
         -5.03  CCSDT-unCP-aq5z
         -5.13  CCSDT-unCP-aqz
         -5.06  CCSDT-unCP-atqz
         -5.22  CCSDT-unCP-atz
         -6.50  CCSDTQ-fno1e3_CP-adz
         -5.38  CCSDTQ-fno1e4_CP-adtz
         -4.30  CCSDTQ-fno1e4_CP-adz
         -5.06  CCSDTQ-fno1e4_CP-atz
         -4.30  CCSDTQ-fno1e4_mrcc_CP-adz
         -5.06  CCSDTQ-fno1e4_mrcc_CP-atz
         -4.95  CCSDTQ-fno1e5_CP-adtz
         -4.43  CCSDTQ-fno1e5_CP-adz
         -4.79  CCSDTQ-fno1e5_CP-atz
         -4.39  CCSDTQ-fno1e6_CP-adz
         -4.39  CCSDTQ-fno5e5_CP-adz
         -4.94  CCSDTQ-full_CP-adtz
         -4.38  CCSDTQ-full_CP-adz
         -4.77  CCSDTQ-full_CP-atz
         -4.38  CCSDTQ-full_CP-hadz
         -4.12  CCSDTQ-full_CP-jadz
         -5.01  CDS
         -0.50  DEL2T-fno1e4_CP-adtz
          0.12  DEL2T-fno1e4_CP-adz
         -0.32  DEL2T-fno1e4_CP-atz
         -0.07  DEL2T-fno1e5_CP-adtz
         -0.01  DEL2T-fno1e5_CP-adz
         -0.05  DEL2T-fno1e5_CP-atz
          0.03  DEL2T-fno1e6_CP-adz
          0.02  DEL2T-fno5e5_CP-adz
         -0.07  DEL2T-full_CP-adtz
          0.04  DEL2T-full_CP-adz
         -0.04  DEL2T-full_CP-atz
          0.09  DEL2T-full_CP-hadz
          0.15  DEL2T-full_CP-jadz
         -0.02  DELTQ-fno1e4_CP-adtz
         -0.00  DELTQ-fno1e4_CP-adz
         -0.01  DELTQ-fno1e4_CP-atz
         -0.01  DELTQ-fno1e5_CP-adtz
         -0.00  DELTQ-fno1e5_CP-adz
         -0.01  DELTQ-fno1e5_CP-atz
         -0.00  DELTQ-fno1e6_CP-adz
         -0.00  DELTQ-fno5e5_CP-adz
         -0.01  DELTQ-full_CP-adtz
         -0.00  DELTQ-full_CP-adz
         -0.01  DELTQ-full_CP-atz
         -0.00  DELTQ-full_CP-hadz
         -0.01  DELTQ-full_CP-jadz
         -3.66  HF-CP-a5z
         -3.66  HF-CP-a6z
         -3.62  HF-CP-adtz
         -3.64  HF-CP-adz
         -3.66  HF-CP-aq5z
         -3.66  HF-CP-aqz
         -3.63  HF-CP-atz
         -3.71  HF-CP-hadz
         -3.92  HF-CP-jadz
         -3.62  HF-fno1e3_CP-adtz
         -3.64  HF-fno1e3_CP-adz
         -3.66  HF-fno1e3_CP-aq5z
         -3.63  HF-fno1e3_CP-atz
         -3.71  HF-fno1e3_CP-hadz
         -3.92  HF-fno1e3_CP-jadz
         -3.62  HF-fno1e4_CP-adtz
         -3.64  HF-fno1e4_CP-adz
         -3.66  HF-fno1e4_CP-aq5z
         -3.63  HF-fno1e4_CP-atz
         -3.71  HF-fno1e4_CP-hadz
         -3.92  HF-fno1e4_CP-jadz
         -3.62  HF-fno1e4_mrcc_CP-adtz
         -3.64  HF-fno1e4_mrcc_CP-adz
         -3.66  HF-fno1e4_mrcc_CP-aq5z
         -3.63  HF-fno1e4_mrcc_CP-atz
         -3.71  HF-fno1e4_mrcc_CP-hadz
         -3.92  HF-fno1e4_mrcc_CP-jadz
         -3.62  HF-fno1e5_CP-adtz
         -3.64  HF-fno1e5_CP-adz
         -3.66  HF-fno1e5_CP-aq5z
         -3.63  HF-fno1e5_CP-atz
         -3.71  HF-fno1e5_CP-hadz
         -3.92  HF-fno1e5_CP-jadz
         -3.62  HF-fno1e6_CP-adtz
         -3.64  HF-fno1e6_CP-adz
         -3.66  HF-fno1e6_CP-aq5z
         -3.63  HF-fno1e6_CP-atz
         -3.71  HF-fno1e6_CP-hadz
         -3.92  HF-fno1e6_CP-jadz
         -3.62  HF-fno5e5_CP-adtz
         -3.64  HF-fno5e5_CP-adz
         -3.66  HF-fno5e5_CP-aq5z
         -3.63  HF-fno5e5_CP-atz
         -3.71  HF-fno5e5_CP-hadz
         -3.92  HF-fno5e5_CP-jadz
         -3.62  HF-full_CP-adtz
         -3.64  HF-full_CP-adz
         -3.66  HF-full_CP-aq5z
         -3.63  HF-full_CP-atz
         -3.71  HF-full_CP-hadz
         -3.92  HF-full_CP-jadz
         -3.67  HF-unCP-a5z
         -3.66  HF-unCP-a6z
         -3.88  HF-unCP-adz
         -3.69  HF-unCP-aqz
         -3.70  HF-unCP-atz
         -5.01  HOBZA
         -4.99  MP2-CP-a56z
         -4.94  MP2-CP-a5z
         -4.96  MP2-CP-a6z
         -4.87  MP2-CP-adtz
         -4.41  MP2-CP-adz
         -4.99  MP2-CP-aq5z
         -4.89  MP2-CP-aqz
         -4.98  MP2-CP-atqz
         -4.73  MP2-CP-atz
         -4.46  MP2-CP-hadz
         -4.26  MP2-CP-jadz
         -4.87  MP2-fno1e3_CP-adtz
         -4.41  MP2-fno1e3_CP-adz
         -4.99  MP2-fno1e3_CP-aq5z
         -4.73  MP2-fno1e3_CP-atz
         -4.46  MP2-fno1e3_CP-hadz
         -4.26  MP2-fno1e3_CP-jadz
         -4.87  MP2-fno1e4_CP-adtz
         -4.41  MP2-fno1e4_CP-adz
         -4.99  MP2-fno1e4_CP-aq5z
         -4.73  MP2-fno1e4_CP-atz
         -4.46  MP2-fno1e4_CP-hadz
         -4.26  MP2-fno1e4_CP-jadz
         -4.87  MP2-fno1e4_mrcc_CP-adtz
         -4.41  MP2-fno1e4_mrcc_CP-adz
         -4.99  MP2-fno1e4_mrcc_CP-aq5z
         -4.73  MP2-fno1e4_mrcc_CP-atz
         -4.46  MP2-fno1e4_mrcc_CP-hadz
         -4.26  MP2-fno1e4_mrcc_CP-jadz
         -4.87  MP2-fno1e5_CP-adtz
         -4.41  MP2-fno1e5_CP-adz
         -4.99  MP2-fno1e5_CP-aq5z
         -4.73  MP2-fno1e5_CP-atz
         -4.46  MP2-fno1e5_CP-hadz
         -4.26  MP2-fno1e5_CP-jadz
         -4.87  MP2-fno1e6_CP-adtz
         -4.41  MP2-fno1e6_CP-adz
         -4.99  MP2-fno1e6_CP-aq5z
         -4.73  MP2-fno1e6_CP-atz
         -4.46  MP2-fno1e6_CP-hadz
         -4.26  MP2-fno1e6_CP-jadz
         -4.87  MP2-fno5e5_CP-adtz
         -4.41  MP2-fno5e5_CP-adz
         -4.99  MP2-fno5e5_CP-aq5z
         -4.73  MP2-fno5e5_CP-atz
         -4.46  MP2-fno5e5_CP-hadz
         -4.26  MP2-fno5e5_CP-jadz
         -4.87  MP2-full_CP-adtz
         -4.41  MP2-full_CP-adz
         -4.99  MP2-full_CP-aq5z
         -4.73  MP2-full_CP-atz
         -4.46  MP2-full_CP-hadz
         -4.26  MP2-full_CP-jadz
         -5.00  MP2-unCP-a56z
         -5.07  MP2-unCP-a5z
         -5.04  MP2-unCP-a6z
         -5.24  MP2-unCP-adtz
         -5.24  MP2-unCP-adz
         -5.03  MP2-unCP-aq5z
         -5.12  MP2-unCP-aqz
         -5.08  MP2-unCP-atqz
         -5.19  MP2-unCP-atz



In [34]:
# normal qc progression adz
asdf.plot_modelchems(['HF-CP-adz', 'MP2-CP-adz', 'CCSD-full_CP-adz', 'CCSDT-full_CP-adz', 'CCSDFULLT-full_CP-adz', 'CCSDTQ-full_CP-adz'], xlimit=2.0)



In [35]:
# diffuse truncation
asdf.plot_modelchems(['CCSDTQ-full_CP-adz', 'CCSDTQ-full_CP-hadz','CCSDTQ-full_CP-jadz'])
asdf.plot_modelchems(['DELTQ-full_CP-adz', 'DELTQ-full_CP-hadz','DELTQ-full_CP-jadz'], benchmark=None, xlimit=0.25)
asdf.plot_modelchems(['DEL2T-full_CP-adz', 'DEL2T-full_CP-hadz','DEL2T-full_CP-jadz'], benchmark=None, xlimit=0.25)



In [36]:
# fno truncation
asdf.plot_modelchems(['DELTQ-full_CP-adz', 'DELTQ-fno1e6_CP-adz', 'DELTQ-fno5e5_CP-adz', 'DELTQ-fno1e5_CP-adz', 'DELTQ-fno1e4_CP-adz'], benchmark=None, xlimit=0.05, failoninc=False)



In [37]:
# adz and atz
asdf.plot_modelchems(['DELTQ-full_CP-atz', 'DELTQ-fno1e5_CP-atz', 'DELTQ-fno1e4_CP-atz', 'DELTQ-full_CP-adz', 'DELTQ-fno1e5_CP-adz', 'DELTQ-fno1e4_CP-adz'], benchmark=None, xlimit=0.05, failoninc=False)



In [38]:
# adtz
asdf.plot_modelchems(['DELTQ-fno1e5_CP-adz', 'DELTQ-fno1e5_CP-atz', 'DELTQ-fno1e5_CP-adtz', 'DELTQ-fno1e4_CP-adtz', 'DELTQ-fno1e4_CP-atz', 'DELTQ-fno1e4_CP-adz'], benchmark=None, xlimit=0.05, failoninc=False)



In [ ]: