-
Notifications
You must be signed in to change notification settings - Fork 0
/
5_feature_viz.py
229 lines (204 loc) · 8.25 KB
/
5_feature_viz.py
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
# %%
import pandas as pd
import numpy as np
import matplotlib.pyplot as plt
import seaborn as sns
random_state = 123
T = 298.0
R = 8.31446261815324e-3
# %%
# import training data
df_data = pd.read_csv('data/all_columns.csv',index_col=0)
X_data, y_data, group = df_data.iloc[:,3:], df_data['G_2080'], df_data["unique_chemcomp"]
df_test = pd.read_csv('data/test.csv',index_col=0)
X_test, y_test, group_test = df_test.iloc[:,3:], df_test['G_2080'], df_test["unique_chemcomp"]
feature_names = list(X_test.columns)
# %%
plt.figure(figsize=(18,18))
cor = df_data[["G_2080"]+feature_names].corr()
sns.heatmap(cor, annot=True,fmt=".2f", cmap=plt.cm.seismic)
plt.savefig('plot/Feature_restrained_correlation.pdf', dpi=240,bbox_inches = 'tight')
plt.show()
# %%
plt.rcParams.update({'font.size': 10})
data = df_data[["G_2080","G_0"]]
data['G_rd'] = abs(data['G_0'] - data['G_2080'])
x = data["G_2080"]
y = data["G_0"]
z = data['G_rd']
cmap = sns.color_palette("flare", as_cmap=True)
f, ax = plt.subplots()
ax.plot([0, 1], [0, 1], transform=ax.transAxes, linestyle="--", alpha=0.1, color = "gray")
points = ax.scatter(x, y, c=z, s=2, alpha=0.8, cmap=cmap)
lim_min = -15
lim_max = 15
ax.set_xlim(left=lim_min,right=lim_max)
ax.set_ylim(bottom=lim_min,top=lim_max)
plt.xlabel(r"Gibbs free energy of exchange at infinite dilution $\Delta G_0$ [kJ/mol]")
plt.ylabel(r"Gibbs free energy of exchange at 1 bar $\Delta G_1$ [kJ/mol]")
ax.set_aspect('equal', adjustable='box')
clb = f.colorbar(points)
clb.ax.set_title(r"d$_r$($\Delta G_0$,$\Delta G_1$)[kJ/mol]",fontsize=8)
plt.savefig('plot/Scatterplot_G1_G0.pdf', dpi=480)
plt.show()
# %%
plt.rcParams.update({'font.size': 12})
fig = plt.figure(figsize=(7,7))
ax = fig.add_subplot(111)
s = sns.scatterplot(y='G_0', x='G_2080', data=df_data, s=10, alpha=0.7, ax=ax, label="Whole set (%d structures)"%len(df_data))
ax.set(ylabel=r"Gibbs free energy of exchange at infinite dilution G$_0$ [kJ/mol]",
xlabel=r"Gibbs free energy of exchange at 1 bar G$_1$ [kJ/mol]")
ax.set_aspect('equal', adjustable='box')
ax.plot([0, 1], [0, 1], transform=ax.transAxes, linestyle="--", color = "gray")
lim_min = -14
lim_max = 8
plt.xlim(left=lim_min,right=lim_max)
plt.ylim(bottom=lim_min,top=lim_max)
plt.show()
# %%
plt.rcParams.update({'font.size': 12})
data = df_data[["H_Xe_2080","H_900K_xenon"]]
data['H_rd'] = abs(data['H_Xe_2080'] - data['H_900K_xenon'])
x = data["H_Xe_2080"]
y = data["H_900K_xenon"]
z = data['H_rd']
cmap = sns.color_palette("flare", as_cmap=True)
f, ax = plt.subplots()
ax.plot([0, 1], [0, 1], transform=ax.transAxes, linestyle="--", alpha=0.1, color = "gray")
points = ax.scatter(x, y, c=z, s=2, alpha=0.8, cmap=cmap)
lim_min = -53
lim_max = -6
ax.set_xlim(left=lim_min,right=lim_max)
ax.set_ylim(bottom=lim_min,top=lim_max)
plt.xlabel(r"Xenon adsorption enthalpy at 1 bar $\Delta H_1$ [kJ/mol]")
plt.ylabel(r"Xenon adsorption enthalpy at" "\ninfinite dilution and 900K $\Delta H_0$ [kJ/mol]")
ax.set_aspect('equal', adjustable='box')
clb = f.colorbar(points)
clb.ax.set_title(r"d$_r$($\Delta H_0$(900K),$\Delta H_1$)[kJ/mol]",fontsize=8)
plt.savefig('plot/Scatterplot_H1_H900K.pdf', dpi=240)
plt.show()
# %%
plt.rcParams.update({'font.size': 12})
fig = plt.figure(figsize=(7,7))
ax = fig.add_subplot(111)
s = sns.scatterplot(x='H_Xe_2080', y='H_900K_xenon', data=df_data, s=10, alpha=0.7, ax=ax, label="Whole set (%d structures)"%len(df_data))
ax.set(ylabel=r"Xenon adsorption enthalpy at infinite dilution and 900K $\Delta H_0$ [kJ/mol]",
xlabel=r"Xenon adsorption enthalpy at 1 bar $\Delta H_1$ [kJ/mol]")
ax.set_aspect('equal', adjustable='box')
ax.plot([0, 1], [0, 1], transform=ax.transAxes, linestyle="--", color = "gray")
lim_min = -53
lim_max = -6
plt.xlim(left=lim_min,right=lim_max)
plt.ylim(bottom=lim_min,top=lim_max)
plt.show()
# %%
plt.rcParams.update({'font.size': 12})
data = df_data[["H_Xe_2080","Enthalpy_grid_kjmol_xenon"]]
data['H_rd'] = abs(data['H_Xe_2080'] - data['Enthalpy_grid_kjmol_xenon'])
x = data["H_Xe_2080"]
y = data["Enthalpy_grid_kjmol_xenon"]
z = data['H_rd']
cmap = sns.color_palette("flare", as_cmap=True)
f, ax = plt.subplots()
ax.plot([0, 1], [0, 1], transform=ax.transAxes, linestyle="--", alpha=0.1, color = "gray")
points = ax.scatter(x, y, c=z, s=2, alpha=0.8, cmap=cmap)
lim_min = -53
lim_max = -6
ax.set_xlim(left=lim_min,right=lim_max)
ax.set_ylim(bottom=lim_min,top=lim_max)
plt.xlabel(r"Xenon adsorption enthalpy at 1 bar $\Delta H_1$ [kJ/mol]")
plt.ylabel(r"Xenon adsorption enthalpy at" "\ninfinite dilution and 298K $\Delta H_0$ [kJ/mol]")
ax.set_aspect('equal', adjustable='box')
clb = f.colorbar(points)
clb.ax.set_title(r"d$_r$($\Delta H_0$(298K),$\Delta H_1$)[kJ/mol]",fontsize=8)
plt.savefig('plot/Scatterplot_H1_H0.pdf', dpi=240)
plt.show()
# %%
plt.rcParams.update({'font.size': 12})
fig = plt.figure(figsize=(7,7))
ax = fig.add_subplot(111)
s = sns.scatterplot(x='H_Xe_2080', y='Enthalpy_grid_kjmol_xenon', data=df_data, s=10, alpha=0.7, ax=ax, label="Whole set (%d structures)"%len(df_data))
ax.set(ylabel="Xenon adsorption enthalpy at infinite dilution" + r"and 298K $\Delta H_0$ [kJ/mol]",
xlabel=r"Xenon adsorption enthalpy at 1 bar and 298K $\Delta H_1$ [kJ/mol]")
ax.set_aspect('equal', adjustable='box')
ax.plot([0, 1], [0, 1], transform=ax.transAxes, linestyle="--", color = "gray")
lim_min = -53
lim_max = -6
plt.xlim(left=lim_min,right=lim_max)
plt.ylim(bottom=lim_min,top=lim_max)
plt.show()
# %%
plt.rcParams.update({'font.size': 10})
data = df_data[["G_2080","G_900K"]]
data['G_rd'] = abs(data['G_2080'] - data['G_900K'])
x = data["G_2080"]
y = data["G_900K"]
z = data['G_rd']
cmap = sns.color_palette("flare", as_cmap=True)
f, ax = plt.subplots()
ax.plot([0, 1], [0, 1], transform=ax.transAxes, linestyle="--", alpha=0.1, color = "gray")
points = ax.scatter(x, y, c=z, s=2, alpha=0.8, cmap=cmap)
lim_min = -15
lim_max = 30
ax.set_xlim(left=lim_min,right=lim_max)
ax.set_ylim(bottom=lim_min,top=lim_max)
plt.xlabel(r"Gibbs free energy of exchange at 1 bar G$_1$ [kJ/mol]")
plt.ylabel("Gibbs free energy of exchange\n" + r"at infinite dilution G$_0$ (900K) [kJ/mol]")
ax.set_aspect('equal', adjustable='box')
clb = f.colorbar(points)
clb.ax.set_title(r"d$_r$($\Delta H_0$(900K),$\Delta H_1$)[kJ/mol]",fontsize=8)
plt.savefig('plot/Scatterplot_G1_G900K.pdf', dpi=240)
plt.show()
# %%
plt.rcParams.update({'font.size': 12})
fig = plt.figure(figsize=(7,7))
ax = fig.add_subplot(111)
s = sns.scatterplot(y='G_900K', x='G_2080', data=df_data, s=10, alpha=0.7, ax=ax, label="Whole set (%d structures)"%len(df_data))
ax.set(ylabel=r"Gibbs free energy of exchange at infinite dilution G$_0$ (900K) [kJ/mol]", xlabel=r"Gibbs free energy of exchange at 1 bar G$_1$ [kJ/mol]")
# ax.set_aspect('equal', adjustable='box')
# ax.plot([0, 1], [0, 1], transform=ax.transAxes, linestyle="--", color = "gray")
# lim_min = -14
# lim_max = 8
# plt.xlim(left=lim_min,right=lim_max)
# plt.ylim(bottom=lim_min,top=lim_max)
plt.show()
# %%
data = df_data[["G_2080","G_0","delta_VF_18_20"]].sort_values(by="delta_VF_18_20",ascending=False)
x = data["G_0"]
y = data["G_2080"]
z = np.log10(data['delta_VF_18_20'])
cmap = sns.color_palette("rocket_r", as_cmap=True)
f, ax = plt.subplots()
ax.plot([0, 1], [0, 1], transform=ax.transAxes, linestyle="--", alpha=0.4, color = "gray")
points = ax.scatter(x, y, c=z, s=2, alpha=0.8, cmap=cmap)
lim_min = -15
lim_max = 8
ax.set_xlim(left=lim_min,right=lim_max)
ax.set_ylim(bottom=lim_min,top=lim_max)
plt.ylabel(r"Gibbs free energy of exchange at infinite dilution G$_0$ [kJ/mol]")
plt.xlabel(r"Gibbs free energy of exchange at 1 bar G$_1$ [kJ/mol]")
ax.set_aspect('equal', adjustable='box')
clb = f.colorbar(points)
clb.ax.set_title(r"log10(Delta_VF)",fontsize=8)
# plt.savefig('plot/D_log-diameter_colored_s.pdf', dpi=240)
plt.show()
# %%
probe = "delta_VF_18_20"
df_data['delta'] = df_data['G_2080']-df_data['G_0']
data = df_data[["delta",probe,"G_0"]].sort_values(by="G_0",ascending=False)
x = data["delta"]
y = np.log10(data[probe])
z = data['G_0']
cmap = sns.color_palette("rocket_r", as_cmap=True)
f, ax = plt.subplots()
points = ax.scatter(x, y, c=z, s=2, alpha=0.8, cmap=cmap)
# lim_min = -15
# lim_max = 8
# ax.set_xlim(left=lim_min,right=lim_max)
# ax.set_ylim(bottom=lim_min,top=lim_max)
plt.ylabel(r"Delta between G$_0$ at 298K and 900K [kJ/mol]")
plt.xlabel(r"delta G$_0$ G$_1$")
clb = f.colorbar(points)
clb.ax.set_title(r"G$_1$",fontsize=8)
plt.show()
# %%