Gabedit is a free graphical user interface for computational chemistry packages. Computational chemistry packages supported by Gabedit : Gamess-US, Gaussian, Molcas, Molpro, MPQC, NWChem, OpenMopac…

Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

NequIP is a code for building E(3)-equivariant interatomic potentials

Molecular Orbital PACkage

Many-body dispersion library

The exciting code is a powerful open-source DFT package targeted to scientific developers and users that need a modern and adaptable platform for their research

SchNetPack - Deep Neural Networks for Atomistic Systems

Generally Applicable Atomic-Charge Dependent London Dispersion Correction

Website for the Molecular Orbital PACkage (MOPAC)

The official repository of the oncvpsp code to generate optimized norm-conserving Vanderbilt pseudopotentials

NWChem: Open Source High-Performance Computational Chemistry

An optimization framework using Latin Hypercube Design and deep learning to explore high-dimensional parameter spaces.

Fire Dynamics Simulator

Fortran interfaces for ROCm libraries

CMake plugin composer.

Semiempirical Extended Tight-Binding Program Package

The Chemistry Development Kit

Python Library for Automating Molecular Simulations

Domain specific library for electronic structure calculations

Official doxygen git repository

How to convert POSCAR (VASP) to xyz and viceversa

Zotero is a free, easy-to-use tool to help you collect, organize, annotate, cite, and share your research sources.

Stack question type for Moodle

Basic numerical tensor algebra library for distributed heterogeneous HPC platforms

Arbitrary order exchange-correlation functional derivatives using JAX.

This is the repo for the VERDI project, written in java.

DFTB+ general package for performing fast atomistic simulations

Public development project of the LAMMPS MD software package