Generate Average Bond Length on my own POSCAR

Matminer
#1

Dear Matminers,

I am trying to use matminer to create Average Bond Length for my own structures (some POSCAR). In fact, I found some useful relevant examples on the forum, but it is difficult for me to reproduce them.Now I have converted the POSCAR to a pymatgen Structure object using Structure.from_file() method in pymatgen, but I have no idea what to do next.
I would appreciate if you could help with the issue

Sincerely,
Brett

#2

Hey @brett-zzy

You can check out some of the examples we have made here: GitHub - hackingmaterials/matminer_examples: A repo of examples for the matminer (https://github.com/hackingmaterials/matminer) code

Basically, the general procedure is this:

  1. Import your featurizer
  2. Instantiate a new featurizer object with the arguments you wish to use
  3. Run the featurizer on one sample (.featurize), many samples (.featurize_many), or many samples in a dataframe (.featurize_dataframe). I’d personally recommend using a dataframe for ease of use but really that is up to you.

If you have read through some of the examples and still need help, tag me in a reply here and I’m glad to help further :slight_smile: