electron-density

There are 1 repository under electron-density topic.

ifilot / dftcxx
C++ based DFT program for educational purposes
dft electron-density quantum-chemistry
Language:C++ 52
uglymol / uglymol
Macromolecular viewer for crystallographers (WebGL)
crystallography macromolecular-crystallography molecular-graphics webgl electron-density ccp4
Language:JavaScript 36
ifilot / edp
Electron Density Plotter
electron-density vasp color-scheme density visualization
Language:C++ 32
ifilot / hfcxx
Hartree-Fock C++ code
hartree-fock electron-density quantum-chemistry
Language:C++ 28
tdgrant1 / denss
Calculate electron density from a solution scattering profile
electron-density saxs
Language:Python 28
chmpy
peterspackman / chmpy
Spherical harmonic shape descriptors, promolecule densities, isosurfaces and Hirshfeld surfaces in python
machine-learning-library crystallography descriptor-learning descriptor hirshfeld-surface isosurface promolecule electron-density
Language:Python 18
JFurness1 / AtomicOrbitals
A python module implementing accurate Hartree-Fock Slater orbitals for atoms under spherical symmetry.
orbitals electron-density slater
Language:Python 15
den2obj
ifilot / den2obj
Generate isosurface from density data
isosurface wavefront vasp openvdb wavefunction-visualisation electron-density marching-cubes
Language:C++ 10
ccr-cheng / InfGCN-pytorch
Official implementation of the NeurIPS 23 spotlight paper of ♾️InfGCN♾️.
electron-density equivariance equivariant-network graphon neural-operator
Language:Jupyter Notebook 8
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)
basis-sets decomposition electron-density
Language:Python 7
sriharijayaram5 / PAGEX
A comprehensive software for computing photon and charged particle interaction parameters
mass-attenuation-coefficients eff pagex electron-density protons alpha-particles photon-mass-attenuation gamma nist atom estar python gui python3
Language:Python 7
asterlingchem / Tutorials
A repository containing tutorials for electronic structure analysis
electronic-structure-calculations electronic-structure quantum-chemistry non-covalent-interactions electron-density orca-quantum-chemistry orca pymol
4
m-stack-org / rho_learn
A proof-of-concept workflow for torch-based electron density learning
electron-density quantum-machine-learning
Language:Python 4
AngstromCube
real-space / AngstromCube
A parallel and GPU-accelerated Code for Real-Space All-Electron Linear-Scaling Density Functional Theory
density-functional-theory electron-density electronic-structure electronic-structure-calculations hamiltonian linear-solvers local-density-approximation sparse-linear-solver sparse-linear-systems sparse-matrix spectrum finite-difference cuda-programming gpu-acceleration mpi-parallelization openmp projector-augmented-wave pseudopotential tfqmr non-collinear-magnetism
Language:C++ 4
georgygospodinov / IntTool
Interferometry Toolbox
abel-inversion interferometry plasma-physics image-processing electron-density phase-reconstruction filament-detection
Language:Jupyter Notebook 2
ifilot / den2bin
Tool that converts VASP density file (CHGCAR/LOCPOT) to a binary file
vasp electron-density
Language:C++ 2
theochem / cuGBasis
High performance CUDA/Python library for computing quantum chemistry density-based descriptors for larger systems using GPUs.
atoms-in-molecules conceptual-dft cuda electron-density gpu python quantum quantum-chemistry
Language:Cuda 1
equib / EQUIB
EQUIB - Fortran Program for Equilibrium Atomic Populations and Line Emissivities
atomic-level-populations electron-density electron-temperature equib fortran line-emissivities statistical-equilibrium
Language:Fortran 0
ifilot / nimbus
Lightweight (restricted) Hartree-Fock program for calculating wavefunction values
quantum-chemistry hartree-fock electron-density
Language:C++