Multiple Structural relaxationsΒΆ

This example shows how to analyze the results of multiple structure relaxations with the HIST robot.

  • ../_images/sphx_glr_plot_multiple_hist_001.png
  • ../_images/sphx_glr_plot_multiple_hist_002.png

Out:

               formula  natom  alpha  beta  ...  initial_fmax  initial_fmean  initial_fstd  initial_drift
sic_relaxation  Si1 C1      2   60.0  60.0  ...  1.095144e-29   1.095144e-29           0.0            0.0
same_hist       Si1 C1      2   60.0  60.0  ...  1.095144e-29   1.095144e-29           0.0            0.0

[2 rows x 26 columns]
/Users/gmatteo/git_repos/pymatgen/pymatgen/util/plotting.py:550: UserWarning: Matplotlib is currently using agg, which is a non-GUI backend, so cannot show the figure.
  plt.show()
/Users/gmatteo/git_repos/pymatgen/pymatgen/util/plotting.py:550: UserWarning: Matplotlib is currently using agg, which is a non-GUI backend, so cannot show the figure.
  plt.show()

from abipy import abilab
import abipy.data as abidata

files = [
    abidata.ref_file("sic_relax_HIST.nc"),
    abidata.ref_file("sic_relax_HIST.nc"),
]

# Build HIST robot from paths, use user-selected labels.
robot = abilab.HistRobot.from_files(files, labels=["sic_relaxation", "same_hist"])

# Get dataframe with most important results.
print(robot.get_dataframe())

robot.gridplot()

# Use combiplot to compare the results
# (meaningless in this case as we are using the same HIST file).
robot.combiplot()

Total running time of the script: ( 0 minutes 1.182 seconds)

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