oximachinerunner

oximachine for AiiDA lab: Core functionalities of oximachine with stripped dependencies.

Warning: This model works excellent on a test set but it might give fully unphysical predictions in some cases when it is used outside the domain of applicability (structures similar to the ones in the MOF subset of the CSD). This is currently estimated with an uncertainty vote. Consider it in alpha phase

Installation

Latest, development, version

pip install git+git@github.com:kjappelbaum/oximachinerunner.git

Latest stable release

pip install oximachinerunner

Usage

from oximachinerunner import run_oximachine
run_oximachine('oximachinerunner/assets/ACODAA.cif')

Will return a tuple with three elements:

• A list of oxidation states
• A list of indices of the metal sites
• Strings indicating the metal

assets

Currently, served directly in the package. In the future might be fetched from an external storage.

• votingclassifier.joblib is the model that is currently deployed. It is a voting classifier with four different base estimators
• scaler.joblib is the standard scaler
• KAJZIH_freeONLY.cif and ACODAA.cif are some test structures.