Create Analysis.py

examples-mechanical-simulations/LixSi/03-Analysis/Analysis.py

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+import os
+import re
+import numpy as np
+import pandas as pd
+import matplotlib.pyplot as plt
+
+++++++++++++++++Potential Training+++++++++++++++++++
+path = os.getcwd().replace('\\','/')
+path_list = os.listdir(path)
+num = []
+regex = re.compile(r'\w+\.+out+\d$')
+for i in path_list:
+    num += regex.findall(i)
+po = []
+path_out = path + '/{}'
+for i in list(range(len(num))):
+    po.append(path_out.format(num[i]))
+errors = []
+for i in list(range(len(num))):
+    with open(po[i]) as file:
+        for line in file:
+            if re.match("^ *[0-9].* \|+", line):
+                ai = re.split(r'\W+\.?\W', line)
+                bi = ai[2:6]
+                errors.append(bi)
+errors = np.array(errors)
+errors = pd.DataFrame(
+    data=errors,
+    columns=['ERROR(train)', 'ERROR(test)', 'E(train)', 'E(test)'])
+errors = errors.astype(float)
+errors.plot(None, y = ['ERROR(train)', 'ERROR(test)'], kind = 'line', logy = True, linewidth=3) # type: ignore
+plt.xlabel('Epoch', fontsize=20)
+plt.ylabel('ERROR (eV/atom)', fontsize=20)
+plt.tick_params(labelsize=12)
+plt.legend(fontsize=20)
+plt.show()
+
+test = r"energies.test"
+test_errors = np.loadtxt(test, skiprows=1, usecols=(3,4))
+limits = np.linspace(-0.5, 1.0)
+plt.plot(limits, limits, color="black", linewidth=3)
+plt.ticklabel_format(useOffset=False)
+plt.scatter(test_errors[:,0], test_errors[:,1], color="red", s=30, label="test set")
+plt.tick_params(labelsize=15)
+plt.xlabel('DFT (eV/atom)', fontsize=20)
+plt.ylabel('ANN (eV/atom)', fontsize=20)
+plt.legend(fontsize=20)
+plt.show()
+
+++++++++++++++++Stress-Strain Curve+++++++++++++++++++
+content = []
+modify = []
+stress = []
+cwd = os.getcwd().replace('\\','/')
+file_name = r"/strain1-stress1.txt" 
+with open(cwd + file_name) as f:
+    lines = f.readlines()
+    for i, line in enumerate(lines):
+        if i > 0:
+            content.append(lines[i].strip().split())
+    for i in list(range(len(content))):
+        modify.append(float(content[i][0]))
+        stress.append(float(content[i][2])) 
+f.close()
+plt.plot(modify[:5000], stress[:5000], color='red', linestyle='solid', linewidth=1,
+         marker='o', markerfacecolor='blue', markersize=2)
+plt.xlabel("Strain", fontsize=20)
+plt.ylabel("Stress (GPa)", fontsize=20)
+plt.tick_params(labelsize=15)
+plt.show()