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
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Updated
Aug 9, 2026 - Python