Electron Density Plotter
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Updated
Sep 4, 2024 - C++
Electron Density Plotter
Generate isosurface from density data
Spherical harmonic shape descriptors, promolecule densities, isosurfaces and Hirshfeld surfaces in python
A parallel and GPU-accelerated Code for Real-Space All-Electron Linear-Scaling Density Functional Theory
Calculate electron density from a solution scattering profile
High performance CUDA/Python library for computing quantum chemistry density-based descriptors for larger systems using GPUs.
Macromolecular viewer for crystallographers (WebGL)
Official implementation of the NeurIPS 23 spotlight paper of ♾️InfGCN♾️.
A python module implementing accurate Hartree-Fock Slater orbitals for atoms under spherical symmetry.
C++ based DFT program for educational purposes
A proof-of-concept workflow for torch-based electron density learning
A comprehensive software for computing photon and charged particle interaction parameters
Interferometry Toolbox
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)
EQUIB - Fortran Program for Equilibrium Atomic Populations and Line Emissivities
A repository containing tutorials for electronic structure analysis
Lightweight (restricted) Hartree-Fock program for calculating wavefunction values
Tool that converts VASP density file (CHGCAR/LOCPOT) to a binary file
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