Python library for optimizing molecular structures and determining chemical reaction pathways.
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Updated
May 3, 2024 - Python
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reaction-path
Here are 5 public repositories matching this topic...
A simple python script for drawing reaction path energy diagrams
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Jan 15, 2020 - Python
能垒图 / 反应势能面剖面图绘制工具 · PySide6 + Matplotlib，iOS 风格界面，支持 Excel 粘贴导入与多格式导出，免安装单文件 exe
python windows gui dft chemistry matplotlib energy-profile reaction-path qt6 pyside6 activation-energy
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Sep 21, 2026 - 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
把一列能量数值转成可直接在 Origin 绘图的 output.xlsx · iOS 风格 GUI / 命令行 / 单文件便携 exe
visualization python gui xlsx computational-chemistry tkinter quantum-chemistry origin energy-profile reaction-path
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Sep 24, 2026 - Python
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