Add-ons to pymatgen for defect analysis.
Project description
This package is a collection of tools for analyzing defects in materials. It is meant to replace the older pymatgen.analysis.defects modules. The code is currently installed at pymatgen.analysis.defects2. but will be moved to pymatgen.analysis.defects in the future.
The modules provided by this package are summarized below:
Module name |
Functionality |
|---|---|
ccd |
configuration-coordination diagrams. |
core |
abstract definition of a defect (unit cell) + (defect site). |
corrections |
corrections to the defect formation energy. |
finder |
identify the position of defects automatically. |
generators |
analyze bulk crystal symmetry to generator defects. |
supercells |
code to generate supercells for simulating the defects. |
thermo |
formation energy diagram definitions. |
utils |
miscellaneous utilities. |
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