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Programs that are written for educational purposes are stored here
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.
Semiempirical Extended Tight-Binding Program Package
Python Library for Automating Molecular Simulations
Domain specific library for electronic structure calculations
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.
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
Public/backup repository of the GROMACS molecular simulation toolkit. Please do not mine the metadata blindly; we use https://gitlab.com/gromacs/gromacs for code review and issue tracking.
Quantum chemistry and solid state physics software package
The official github mirror of the Abinit repository. We welcome bug fixes and improvements. Note that most of the active developments are hosted on our https://gitlab.abinit.org/ server. Before emb…