GitHub topics: electron-density
peterspackman/chmpy
Spherical harmonic shape descriptors, promolecule densities, isosurfaces and Hirshfeld surfaces in python
Language: Python - Size: 26.1 MB - Last synced at: 6 days ago - Pushed at: 5 months ago - Stars: 22 - Forks: 3
ifilot/edp
Electron Density Plotter
Language: C++ - Size: 30.5 MB - Last synced at: 5 days ago - Pushed at: 3 months ago - Stars: 37 - Forks: 4
theochem/cuGBasis
High performance CUDA/Python library for computing quantum chemistry density-based descriptors for larger systems using GPUs.
Language: Cuda - Size: 62.4 MB - Last synced at: 15 days ago - Pushed at: 3 months ago - Stars: 9 - Forks: 4
ifilot/dftcxx
C++ based DFT program for educational purposes
Language: C++ - Size: 196 KB - Last synced at: 9 days ago - Pushed at: 4 months ago - Stars: 60 - Forks: 11
equib/EQUIB
EQUIB - Fortran Program for Equilibrium Atomic Populations and Line Emissivities
Language: Fortran - Size: 319 KB - Last synced at: about 1 month ago - Pushed at: about 1 month ago - Stars: 0 - Forks: 1
tdgrant1/denss
Calculate electron density from a solution scattering profile
Language: Python - Size: 1.15 MB - Last synced at: about 1 month ago - Pushed at: about 1 month ago - Stars: 32 - Forks: 23
ifilot/den2obj
Generate isosurface from density data
Language: C++ - Size: 45.1 MB - Last synced at: 3 months ago - Pushed at: 3 months ago - Stars: 12 - Forks: 3
real-space/AngstromCube
A parallel and GPU-accelerated Code for Real-Space All-Electron Linear-Scaling Density Functional Theory
Language: C++ - Size: 32.3 MB - Last synced at: 5 months ago - Pushed at: 5 months ago - Stars: 6 - Forks: 2
JFurness1/AtomicOrbitals
A python module implementing accurate Hartree-Fock Slater orbitals for atoms under spherical symmetry.
Language: Python - Size: 311 KB - Last synced at: 7 months ago - Pushed at: 7 months ago - Stars: 16 - Forks: 7
ccr-cheng/InfGCN-pytorch
Official implementation of the NeurIPS 23 spotlight paper of ♾️InfGCN♾️.
Language: Jupyter Notebook - Size: 587 KB - Last synced at: 4 months ago - Pushed at: over 1 year ago - Stars: 11 - Forks: 3
ifilot/hfcxx
Hartree-Fock C++ code
Language: C++ - Size: 6.86 MB - Last synced at: 9 months ago - Pushed at: 9 months ago - Stars: 28 - Forks: 16
uglymol/uglymol
Macromolecular viewer for crystallographers (WebGL)
Language: JavaScript - Size: 1.57 MB - Last synced at: 5 days ago - Pushed at: 12 months ago - Stars: 38 - Forks: 12
asterlingchem/Tutorials
A repository containing tutorials for electronic structure analysis
Size: 1.36 MB - Last synced at: over 1 year ago - Pushed at: almost 5 years ago - Stars: 3 - Forks: 0
georgygospodinov/IntTool
Interferometry Toolbox
Language: Jupyter Notebook - Size: 39.5 MB - Last synced at: 2 months ago - Pushed at: over 2 years ago - Stars: 2 - Forks: 0
m-stack-org/rho_learn
A proof-of-concept workflow for torch-based electron density learning
Language: Python - Size: 242 MB - Last synced at: about 2 years ago - Pushed at: about 2 years ago - Stars: 3 - Forks: 1
sriharijayaram5/PAGEX
A comprehensive software for computing photon and charged particle interaction parameters
Language: Python - Size: 12.3 MB - Last synced at: about 2 years ago - Pushed at: over 2 years ago - Stars: 5 - Forks: 0
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: Python - Size: 374 KB - Last synced at: about 2 years ago - Pushed at: almost 4 years ago - Stars: 6 - Forks: 0
ifilot/nimbus
Lightweight (restricted) Hartree-Fock program for calculating wavefunction values
Language: C++ - Size: 75.2 KB - Last synced at: about 2 years ago - Pushed at: almost 6 years ago - Stars: 0 - Forks: 1
ifilot/den2bin
Tool that converts VASP density file (CHGCAR/LOCPOT) to a binary file
Language: C++ - Size: 937 KB - Last synced at: about 2 years ago - Pushed at: over 7 years ago - Stars: 2 - Forks: 0