Density-functional toolkit
Deep neural networks for density functional theory Hamiltonian
Calculate growth rates from microplate reader output
Joint Density Functional Theory
Massively parallel software for quantum chemistry calculations
Nonpolar Surface Area from Continuum Solvation
Real Space Multigrid based electronic structure code.
Transport code and tools based on SIESTA and TranSIESTA (DFT-NEGF)
Command-line tools for analyzing Amber Molecular Dynamics simulations.
View 3D molecule structure and plot 2D density map for CRYSTAL program
Compare and visualize charge densities from various file formats.
Input file preparation tool for DFT codes
Quantum Chemistry: Excited States Topology