Skip to content

Latest commit

 

History

History
21 lines (17 loc) · 1.33 KB

README.md

File metadata and controls

21 lines (17 loc) · 1.33 KB
Raw

Filters

Code developed by Basita Das to screen for materials. This code is based on the origanl code developed by Muang Thway, and can be foudn at https://github.com/maungthway/Oxidation-State-Probability-Filter.git

The dataset used to the analysis can be download rom here (https://www.dropbox.com/scl/fi/yc7pgthfllij9ne4icw1d/all_materials_9June2022.h5?rlkey=72wl4m6a61dtvsvtqqxpfykm5&dl=0). This data was downloaded from the Materials Project database on June 2022.

Files:

  1. run.py: main file from where the code is run
  2. charge_neutrality_and_oxidation_state_filter.py: file where the charge neutrality filter, electronegativity balance filter, and the two-oxidation state filter is implemented.
    File dependencies:
    a) Pualing_ENs.xlsx
    b) Wiki_charge_list.xlsx
    c) charge_probabiloty_database.csv
  3. stoichiometry_filters.py: file where the intra phase diagram filter, and cross phase diagram filter is implemented.
  4. Data_analysis.py: file used to generate the ternary plots shown in Figure 3 in the paper.

Running instructions :

  1. Create python environment according to requirements.txt
  2. The code is run from the run.py file.
  3. Specify the results directory by updating the 'dir_name'
  4. Hit run, the results will be generated in the results directory in the sub_directory specified by the user.