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Quantum chemistry and solid state physics software package
Semiempirical Extended Tight-Binding Program Package
Mirror of the Quantum ESPRESSO repository. Please do not post Issues or pull requests here. Use gitlab.com/QEF/q-e instead.
NWChem: Open Source High-Performance Computational Chemistry
libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io
Packmol - Initial configurations for molecular dynamics simulations
CREST - A program for the automated exploration of low-energy molecular chemical space.
Tinker: Software Tools for Molecular Design
GPU-accelerated Quantum ESPRESSO using CUDA FORTRAN
Orbital transfer and automatic multi-reference calculation for quantum chemistry
Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.
Quantum mechanic mass spectrometry calculation program
std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DFT, and SF-Xs-TD-DFT)
Fortnet is a Behler-Parrinello-Neural-Network implementation, written in modern Fortran.
Extended conductor-like polarizable continuum solvation model
Python package wrapping the DOCK Fortran program and providing several tools built on top of it.
The reference interaction site model integrate calculator