https://github.com/jageo/paulingpublication
This repository allows to reproduce the Assessment of the Pauling Rules
https://github.com/jageo/paulingpublication
Last synced: about 1 month ago
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This repository allows to reproduce the Assessment of the Pauling Rules
- Host: GitHub
- URL: https://github.com/jageo/paulingpublication
- Owner: JaGeo
- License: bsd-3-clause
- Created: 2019-03-01T17:17:45.000Z (about 6 years ago)
- Default Branch: master
- Last Pushed: 2022-06-21T23:33:16.000Z (almost 3 years ago)
- Last Synced: 2023-03-03T21:54:33.194Z (about 2 years ago)
- Language: Python
- Homepage:
- Size: 189 MB
- Stars: 7
- Watchers: 2
- Forks: 2
- Open Issues: 3
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Metadata Files:
- Readme: README.md
- License: LICENSE
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README
# Github Repository to Reproduce "The Limited Predictive Power of the Pauling Rules"
This is the github repository for our publication that assesses the Pauling rules on around 5000 experimental oxides from the [Materials Project](http://materialsproject.org/) and around 5000 experimental oxides from the [Crystal Open Database](http://www.crystallography.net/cod/). This code has been written by J. George with contributions and ideas from D. Waroquiers, D. Di Stefano, G. Petretto, G.-M. Rignanese, and G. Hautier.
One can run the overall analysis by running the scripts "Final_Run.py", "Final_Run_exp.py", and "Final_Run_binaries.py" in the folder "Assessment". "Final_Run.py" will assess the data from the Materials Project, "Final_Run_binaries.py" will assess the data of the binary oxides from the Materials Project, and "Final_Run_exp.py" will assess the data from the Crystal Open Database. Also, make sure that the classes used in this script are accessible (export the Python path). They are in the files "PaulingRules.py", "Classes_for_statistics.py", and "Plot_Classes.py". The requirements.txt includes the Python libraries needed to run the scripts: one will need [pymatgen](http://pymatgen.org/) and some other standard Python packages. This will only work with Python 3.x. To make sure that everything is working correctly, please run the tests in "tests". This might take about 1 h.
The data in Assessment/lse_MP and Assessment/lse_exp is licensed under a [CC BY 4.0](https://creativecommons.org/licenses/by/4.0/) license.
Based on this analysis, we will subsequently publish a package that will allow you to analyse the Pauling rules for your own structures. Please have a look at this repositorium for future information.