Quantum chemistry and solid state physics software package

Semiempirical Extended Tight-Binding Program Package

libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io

DFTB+ general package for performing fast atomistic simulations

Packmol - Initial configurations for molecular dynamics simulations

CREST - A program for the automated exploration of low-energy molecular chemical space.

Fast GPT-2 inference written in Fortran

Generally Applicable Atomic-Charge Dependent London Dispersion Correction

Light-weight tight-binding framework

Quantum mechanic mass spectrometry calculation program

Orbital transfer and automatic multi-reference calculation for quantum chemistry

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)

Program for revealing non-covalent interactions

Q6 Repository -- EVB, FEP and LIE simulator.

Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package

a unified interface for molecular harmonic vibrational frequency calculations

Fast continuum solvation based on domain decomposition

sTDA-xTB Hamiltonian for ground state

libdlfind is a C-API and Python interface to the DL-FIND geometry optimization library

Fork of Q. A program for understanding biomolecular properties with molecular dynamics under the hood.

Huckster is an extended Huckel calculator.