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electron-localization-function

Here are 2 public repositories matching this topic...

Material-Intelligence / elf-anisotropy-sisso

ELF anisotropy descriptor CLI and SISSO++ workflow for 2D iodide perovskites

density-functional-theory symbolic-regression materials-science perovskites electron-localization-function

Updated Sep 23, 2026
Python

Austin243 / ElecTrace

Track Bader charges, ELF/QTAIM topology, and LOBSTER ICOHP across VASP NEB and ordered periodic structure series.

python hpc slurm vasp density-functional-theory computational-chemistry lobster materials-science bader electronic-structure neb qtaim electron-localization-function reaction-path scientific-python icohp bonding-analysis critic2

Updated Aug 9, 2026
Python

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