Projects in Awesome Lists tagged with atomic-simulation-environment
A curated list of projects in awesome lists tagged with atomic-simulation-environment .
https://github.com/santoshkumarradha/pysktb
Scientific Python package for solving Slater Koster tight-binding topological hamiltonian
ase atomic-simulation-environment band-structure computational-physics condensed dft electronic-structure electronic-structure-calculations hamiltonian physics pymatgen python quantum slater-koster tight-binding topological-insulator topological-insulators topology
Last synced: 15 Apr 2025
https://github.com/blokhin/materials-informatics-tutorial
A quick tutorial for modern materials science, should the reader be not familiar with it and just wishing to crack the data
atomic-simulation-environment materials-informatics materials-science optimade
Last synced: 07 May 2025
https://github.com/santoshkumarradha/pyquestaal
Python class to interface with QUESTAAL Quantum codes which is a suite of electronic structure programs.
ase atomic-simulation-environment condensed-matter-physics dft electronic-structure gw physics pymatgen python qsgw questaal
Last synced: 22 Apr 2025
https://github.com/elinscott/ase_koopmans
Fork of ASE https://gitlab.com/ase/ase with added support for performing Koopmans functional calculations with Quantum ESPRESSO
atomic-simulation-environment koopmans-functionals
Last synced: 21 Jan 2026
https://github.com/liugaoyong/pygfn0
Python wrapper for GFN0 based on F2PY. https://pypi.org/project/pygfn0
ase atomic-simulation-environment chemistry gfn0-xtb molecule python single-point-energy xtb
Last synced: 17 Aug 2025
https://github.com/liugaoyong/pygfnff
Python wrapper for GFN-FF based on F2PY. https://pypi.org/project/pygfnff
ase atomic-simulation-environment chemistry gfn-ff molecule python single-point-energy xtb
Last synced: 17 May 2026
https://github.com/vanderhe/fortnet-ase
Interfacing Fortnet with the Atomic Simulation Environment
atomic-simulation-environment fortnet fortran interface python
Last synced: 01 Jun 2026
