https://github.com/ireaml/compchem_toolkit

Collection of python functions to work with aiida, pymatgen and VASP. Designed to speed up input setup and output analysis.

ab-initio ase computational-chemistry dft materials-informatics pymatgen python3 vasp

Last synced: 05 Jan 2026

https://github.com/ireaml/defects_workflow

Code used to build the defects dataset for the publication "Machine-learning structural reconstructions for accelerated point defect calculations"

Last synced: 05 Jan 2026