7 projects
mendeleev
Pythonic periodic table of elements
zefram
Database of zeolite framework characteristics
panthera
Package for calculating thermochemistry with anharmonic corrections
bmatrix
Package with tools for generating internal coordiantes and the corresponding B matrix for molecules and for periodic systems.
srbogrid
Package for calculating space-reduced bond-order grids for diatomics
aseqe
Python API for the Quantum Espresso software
chemtools
Python tools for quantum chemical calculations