shibu778/defectivator

Tools for generating point defects and defect complexes in periodic crystal structures

defectivator

defectivator is an API for generating defects in periodic crystalline materials. It is very much a work in progress, some general features include:

• all symmetry dealt with in the primitive cell and then rescaled to the defect cell for speed
• defects can be identified and the origin of the unit cell shifted such that they are centered for visulatisation purposes
• defect complex generation
• calculate sensible charge states for point defects using data-mined oxidation states
• generating random defect structures