https://github.com/hitarth64/magpie_featurize_elements

Python module to generate chemical representations of the elements.
https://github.com/hitarth64/magpie_featurize_elements

Last synced: 7 days ago
JSON representation

Python module to generate chemical representations of the elements.

• Host: GitHub
• URL: https://github.com/hitarth64/magpie_featurize_elements
• Owner: hitarth64
• Created: 2019-11-18T20:24:23.000Z (about 5 years ago)
• Default Branch: master
• Last Pushed: 2022-11-29T18:56:46.000Z (about 2 years ago)
• Last Synced: 2023-04-08T04:48:22.222Z (almost 2 years ago)
• Language: Python
• Homepage:
• Size: 876 KB
• Stars: 0
• Watchers: 0
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README.md

Awesome Lists containing this project

README

        
# MAGPIE FEATURIZATION

Python module to generate chemistry representations of the elements. 

Features borrowed from Magpie library which is Java based (https://bitbucket.org/wolverton/magpie/src). 

Code structure borrowed from [matminer](https://github.com/hackingmaterials/matminer)

Clone the repository and you can access 65 different chemical properties for elements with atomic numbers up to 103. Aim is to enable researchers doing material informatics get easy access to elemental descriptors. 

Will add more databases for properties with time. 

Sample code to access Magpie based properties:

```python

from magpie_access import MagpieData

mgd = MagpieData()

# Get dataframe of properties for all the elements

dfp = mgd.dfp

# Access individual property for an element (Pb for example)

print(mgd.all_elemental_props['ShearModulus']['Pb'])

```