-
xyzgraph Public
Fast and generalisable conversion of xyz cartesian coordinates to a molecular graph across the *whole* periodic table.
-
graphRC Public
Internal Coordinate Analysis of Vibrational Modes from QM Calculations.
-
-
plotprofile Public
python package to plot reaction profiles
-
GoodVibes Public
Forked from patonlab/GoodVibesCalculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
Python MIT License UpdatedAug 7, 2025 -
conformer_filter Public
various RMSD and energy pruning of conformational ensemble
Python UpdatedSep 27, 2024 -
pyDFTD3 Public
Forked from patonlab/pyDFTD3Python version of Grimme's D3-dispersion correction for Gaussian input/output
Python MIT License UpdatedFeb 22, 2024
{{ message }}