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
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:
- Import your featurizer
- Instantiate a new featurizer object with the arguments you wish to use
- 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