Get the phase energy bar and structures

This repo is used to record the code of processing the data of different phase with materials. And avoid to forget the work flow.

All code is in the work_flow folder.

计算能量，获得相关数据。

process_data_version__0.1.ipynb used to process the data, get the relevant data.

get the structure_data_grouped_.csv file and different_xc_energy_data.csv file.

use the energy_bar.ipynb to draw the energy bar.

get comparison_bar_chart.png file, which is the energy bar of different phase with different functionals.

use the draw_structure_version__0.1.ipynb to draw the structures.

get the structures of different phase.

Name		Name	Last commit message	Last commit date
Latest commit History 7 Commits
HfO2_data		HfO2_data
process_zro2_IVDW_data		process_zro2_IVDW_data
structure_info		structure_info
work_flow		work_flow
.gitignore		.gitignore
Readme.md		Readme.md
data_process.ipynb		data_process.ipynb
different_xc_energy_data copy.csv		different_xc_energy_data copy.csv
different_xc_energy_data.csv		different_xc_energy_data.csv
energy_bar.ipynb		energy_bar.ipynb
energy_data.csv		energy_data.csv