High performance CUDA/Python library for computing quantum chemistry density-based descriptors for larger systems using GPUs.
-
Updated
Aug 19, 2024 - Cuda
High performance CUDA/Python library for computing quantum chemistry density-based descriptors for larger systems using GPUs.
A parallel and GPU-accelerated Code for Real-Space All-Electron Linear-Scaling Density Functional Theory
Calculate electron density from a solution scattering profile
Generate isosurface from density data
Macromolecular viewer for crystallographers (WebGL)
Spherical harmonic shape descriptors, promolecule densities, isosurfaces and Hirshfeld surfaces in python
Official implementation of the NeurIPS 23 spotlight paper of ♾️InfGCN♾️.
A python module implementing accurate Hartree-Fock Slater orbitals for atoms under spherical symmetry.
Electron Density Plotter
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
Add a description, image, and links to the electron-density topic page so that developers can more easily learn about it.
To associate your repository with the electron-density topic, visit your repo's landing page and select "manage topics."