Semiempirical Extended Tight-Binding Program Package

NWChem: Open Source High-Performance Computational Chemistry

DFTB+ general package for performing fast atomistic simulations

Fortran and Python examples to accompany the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford University Press, 2017). Use the "Code" button, …

A data-driven method combining symbolic regression and compressed sensing for accurate & interpretable models.

Forpy - use Python from Fortran

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

Generally Applicable Atomic-Charge Dependent London Dispersion Correction

Tinker: Software Tools for Molecular Design

Molecular Orbital PACkage

Atomic interaction potentials based on artificial neural networks

Light-weight tight-binding framework

Quantum Package : a programming environment for wave function methods

GPU-accelerated Quantum ESPRESSO using CUDA FORTRAN

Solution of Hartree-Fock equations within Pople's STO-3G basis set

RXMD : Linear-Scaling Parallel Reactive Molecular Dynamics Simulation Engine

A C++ linear algebra algebra focusing on tensor tree classes designed for quantum dynamics simulations and machine learning applications

Adaptive string method implementation in AmberTools23 and Amber22

Density matrix (P) tight-binding (TB)

Align two molecules

CCSD(T) potential for water, interfaced with TTM3-F,

Optimization software by Professor M. J. D. Powell

Generally Applicable Atomic-Charge Dependent London Dispersion Correction

Potential functional embedding theory (new version)

Understanding Molecular Simulation 2016, University of Amsterdam. Project K.4 Multiple-Time-Step Integrators from the book "Understanding Molecular Simulation" by Daan Frenkel & Berend Smit