C++ based DFT program for educational purposes

Macromolecular viewer for crystallographers (WebGL)

Electron Density Plotter

Calculate electron density from a solution scattering profile

Hartree-Fock C++ code

Spherical harmonic shape descriptors, promolecule densities, isosurfaces and Hirshfeld surfaces in python

A python module implementing accurate Hartree-Fock Slater orbitals for atoms under spherical symmetry.

Official implementation of the NeurIPS 23 spotlight paper of ♾️InfGCN♾️.

Generate isosurface from density data

A comprehensive software for computing photon and charged particle interaction parameters

Code to support the paper: A. Fabrizio, A. Grisafi, B. Meyer, M. Ceriotti, and C. Corminboeuf, “Electron density learning of non-covalent systems”, Chem. Sci. 10, 9492 (2019)

High performance CUDA/Python library for computing quantum chemistry density-based descriptors for larger systems using GPUs.

A parallel and GPU-accelerated Code for Real-Space All-Electron Linear-Scaling Density Functional Theory

A repository containing tutorials for electronic structure analysis

A proof-of-concept workflow for torch-based electron density learning

Interferometry Toolbox

Tool that converts VASP density file (CHGCAR/LOCPOT) to a binary file

Lightweight (restricted) Hartree-Fock program for calculating wavefunction values

EQUIB - Fortran Program for Equilibrium Atomic Populations and Line Emissivities