C++ based DFT program for educational purposes
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Updated
Jan 8, 2019 - C++
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electron-density
Here are 15 public repositories matching this topic...
Macromolecular viewer for crystallographers (WebGL)
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Updated
Oct 26, 2020 - JavaScript
Calculate electron density from a solution scattering profile
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Aug 7, 2021 - Python
A python module implementing accurate Hartree-Fock Slater orbitals for atoms under spherical symmetry.
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Mar 10, 2021 - Python
A comprehensive software for computing photon and charged particle interaction parameters
python
atom
nist
gui
python3
gamma
electron-density
eff
protons
estar
mass-attenuation-coefficients
pagex
alpha-particles
photon-mass-attenuation
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Updated
Aug 9, 2021 - Python
Spherical harmonic shape descriptors, promolecule densities, isosurfaces and Hirshfeld surfaces in python
descriptor
crystallography
machine-learning-library
isosurface
electron-density
descriptor-learning
hirshfeld-surface
promolecule
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Updated
Jul 1, 2021 - Python
Tool that converts VASP density file (CHGCAR/LOCPOT) to a binary file
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Dec 31, 2017 - C++
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)
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May 3, 2021 - Python
A repository containing tutorials for electronic structure analysis
pymol
quantum-chemistry
orca
electron-density
electronic-structure
electronic-structure-calculations
non-covalent-interactions
orca-quantum-chemistry
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May 14, 2020
Interferometry Toolbox
image-processing
electron-density
plasma-physics
interferometry
filament-detection
phase-reconstruction
abel-inversion
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Updated
Jun 8, 2021 - Jupyter Notebook
Lightweight (restricted) Hartree-Fock program for calculating wavefunction values
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Updated
Jun 3, 2019 - C++
EQUIB - Fortran Program for Equilibrium Atomic Populations and Line Emissivities
fortran
atomic-level-populations
line-emissivities
statistical-equilibrium
electron-density
equib
electron-temperature
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Apr 26, 2021 - Fortran
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