Python library for optimizing molecular structures and determining chemical reaction pathways.
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May 3, 2024 - Python
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reaction-path
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A simple python script for drawing reaction path energy diagrams
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Jan 15, 2020 - Python
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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Aug 9, 2026 - Python
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