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
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
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', 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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', 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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'])
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)
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Content source: loriab/qcdb
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