electron-density

C++ based DFT program for educational purposes

Macromolecular viewer for crystallographers (WebGL)

Calculate electron density from a solution scattering profile

Electron Density Plotter

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.

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

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

Generate isosurface from density data

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

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)

A repository containing tutorials for electronic structure analysis

Official implementation of "DENSE SENSE : A novel approach utilizing electron density augmented machine learning paradigm to understand complex odour landscape"

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

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

All-sky maximum Galactic DM map (NE2001,NE2025, YMW16) for FRB sightlines

Coot-style Auto-Open-MTZ for Incentive PyMOL: drop in a .mtz, get 2Fo-Fc/Fo-Fc maps with a live sigma panel and a density sphere that follows the center of rotation.

Scripts and functions used in Author's Diploma Thesis to reconstruct Electron density maps of Laser-Induced Plasmas in LIBS.