electron-density

There are 19 repositories under electron-density topic.

  • ifilot/dftcxx

    C++ based DFT program for educational purposes

    Language:C++54639

  • uglymol/uglymol

    Macromolecular viewer for crystallographers (WebGL)

    Language:JavaScript3851312

  • ifilot/edp

    Electron Density Plotter

    Language:C++33384

  • tdgrant1/denss

    Calculate electron density from a solution scattering profile

    Language:Python3171420

  • ifilot/hfcxx

    Hartree-Fock C++ code

    Language:C++289516
  • chmpy

    peterspackman/chmpy

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

    Language:Python18442

  • JFurness1/AtomicOrbitals

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

    Language:Python16217

  • ccr-cheng/InfGCN-pytorch

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

    Language:Jupyter Notebook11133
  • den2obj

    ifilot/den2obj

    Generate isosurface from density data

    Language:C++11333

  • sriharijayaram5/PAGEX

    A comprehensive software for computing photon and charged particle interaction parameters

    Language:Python8100

  • lcmd-epfl/RHO-Decomposition

    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)

    Language:Python7301
  • AngstromCube

    real-space/AngstromCube

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

    Language:C++5102

  • asterlingchem/Tutorials

    A repository containing tutorials for electronic structure analysis

    4100

  • m-stack-org/rho_learn

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

    Language:Python4103

  • theochem/cuGBasis

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

    Language:Cuda4502

  • georgygospodinov/IntTool

    Interferometry Toolbox

    Language:Jupyter Notebook2000

  • ifilot/den2bin

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

    Language:C++2300

  • equib/EQUIB

    EQUIB - Fortran Program for Equilibrium Atomic Populations and Line Emissivities

    Language:Fortran0101

  • ifilot/nimbus

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

    Language:C++301