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nomad-lab
analytics-perovskites-tolerance-factor
Commits
4ee34664
Commit
4ee34664
authored
Jun 02, 2020
by
Luigi
Browse files
Fix paths
parent
1a629640
Changes
8
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Inline
Side-by-side
perovskites_tolerance_factor/Shannon_Effective_Ionic_Radii.csv
→
data/
perovskites_tolerance_factor/Shannon_Effective_Ionic_Radii.csv
View file @
4ee34664
File moved
perovskites_tolerance_factor/Shannon_radii_dict.json
→
data/
perovskites_tolerance_factor/Shannon_radii_dict.json
View file @
4ee34664
File moved
perovskites_tolerance_factor/TableS1.csv
→
data/
perovskites_tolerance_factor/TableS1.csv
View file @
4ee34664
File moved
perovskites_tolerance_factor.ipynb
View file @
4ee34664
This diff is collapsed.
Click to expand it.
perovskites_tolerance_factor/PredictPerovskites.py
View file @
4ee34664
...
...
@@ -138,7 +138,7 @@ class PredictABX3(object):
"""
cations
=
self
.
cations
chi_dict
=
{}
with
open
(
'./electronegativities.csv'
)
as
f
:
with
open
(
'./
data/perovskites_tolerance_factor/
electronegativities.csv'
)
as
f
:
for
line
in
f
:
line
=
line
.
split
(
','
)
if
line
[
0
]
in
cations
:
...
...
@@ -447,7 +447,7 @@ class PredictABX3(object):
"""
f_clf
=
'save_clf.p'
if
not
os
.
path
.
exists
(
f_clf
):
df
=
pd
.
read_csv
(
'TableS1.csv'
)
df
=
pd
.
read_csv
(
'
data/perovskites_tolerance_factor/
TableS1.csv'
)
df
[
'tau'
]
=
[
PredictABX3
(
ABX3
).
tau
for
ABX3
in
df
.
ABX3
.
values
]
X
,
y
=
df
[
'tau'
].
values
.
reshape
(
-
1
,
1
),
df
[
'exp_label'
].
values
clf
=
CalibratedClassifierCV
(
cv
=
3
)
...
...
@@ -713,7 +713,7 @@ class PredictAABBXX6(object):
"""
cations
=
self
.
cations
chi_dict
=
{}
with
open
(
'electronegativities.csv'
)
as
f
:
with
open
(
'
data/perovskites_tolerance_factor/
electronegativities.csv'
)
as
f
:
for
line
in
f
:
line
=
line
.
split
(
','
)
if
line
[
0
]
in
cations
:
...
...
perovskites_tolerance_factor/electronegativities.csv
deleted
100644 → 0
View file @
1a629640
H,2.2
He,0
Li,0.98
Be,1.57
B,2.04
C,2.55
N,3.04
O,3.44
F,3.98
Ne,0
Na,0.93
Mg,1.31
Al,1.61
Si,1.9
P,2.19
S,2.58
Cl,3.16
Ar,0
K,0.82
Ca,1
Sc,1.36
Ti,1.54
V,1.63
Cr,1.66
Mn,1.55
Fe,1.83
Co,1.88
Ni,1.91
Cu,1.9
Zn,1.65
Ga,1.81
Ge,2.01
As,2.18
Se,2.55
Br,2.96
Kr,3
Rb,0.82
Sr,0.95
Y,1.22
Zr,1.33
Nb,1.6
Mo,2.16
Tc,1.9
Ru,2.2
Rh,2.28
Pd,2.2
Ag,1.93
Cd,1.69
In,1.78
Sn,1.96
Sb,2.05
Te,2.1
I,2.66
Xe,2.6
Cs,0.79
Ba,0.89
La,1.1
Ce,1.12
Pr,1.13
Nd,1.14
Pm,1.13
Sm,1.17
Eu,1.2
Gd,1.2
Tb,1.1
Dy,1.22
Ho,1.23
Er,1.24
Tm,1.25
Yb,1.1
Lu,1.27
Hf,1.3
Ta,1.5
W,2.36
Re,1.9
Os,2.2
Ir,2.2
Pt,2.28
Au,2.54
Hg,2
Tl,1.62
Pb,2.33
Bi,2.02
Po,2
At,2.2
Rn,0
Fr,0.7
Ra,0.9
Ac,1.1
Th,1.3
Pa,1.5
U,1.38
Np,1.36
Pu,1.28
Am,1.3
Cm,1.3
Bk,1.3
Cf,1.3
Es,1.3
Fm,1.3
Md,1.3
No,1.3
Lr,1.3
Rf,nan
Db,nan
Sg,nan
Bh,nan
Hs,nan
Mt,nan
perovskites_tolerance_factor/make_radii_dict.py
View file @
4ee34664
...
...
@@ -2,7 +2,7 @@ import numpy as np
import
pandas
as
pd
import
json
df
=
pd
.
read_csv
(
'./perovskites_tolerance_factor/Shannon_Effective_Ionic_Radii.csv'
)
df
=
pd
.
read_csv
(
'./
data/
perovskites_tolerance_factor/Shannon_Effective_Ionic_Radii.csv'
)
df
=
df
.
rename
(
columns
=
{
'OX. State'
:
'ox'
,
'Coord. #'
:
'coord'
,
...
...
save_clf.p
View file @
4ee34664
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