PyRank

Electronic Structure Calculations Python Packages

Python packages with the GitHub topic electronic-structure-calculations. Sorted by monthly downloads, with stars and forks.
ifilot
pyqint

An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimization

7K 61 15
ifilot
pytessel

An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimization

4K 61 15
santoshkumarradha
pysktb

Scientific Python package for solving Slater Koster tight-binding topological hamiltonian

201 59 9