Starred repositories
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials …
Therapeutics Commons (TDC): Multimodal Foundation for Therapeutic Science
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
Quantum chemistry and solid state physics software package
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
Mirror of the Quantum ESPRESSO repository. Please do not post Issues or pull requests here. Use gitlab.com/QEF/q-e instead.
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
NWChem: Open Source High-Performance Computational Chemistry
Chemical reaction network and systems biology interface for scientific machine learning (SciML). High performance, GPU-parallelized, and O(1) solvers in open source software.
Combining Psi4 and Numpy for education and development.
About JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ https://www.youtube.com/@dr_k_ch…
A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.
A primer on software development best practices for computational chemistry
Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations
A Python library for electronic structure pre/post-processing
Variational Autoencoder for Dimensionality Reduction of Time-Series
Deep learning meets molecular dynamics.
BandUP: Band Unfolding code for Plane-wave based calculations
Collection of 'compound scripts' for use with the ORCA quantum chemistry software
A Virtual Machine for computational materials science
Optimized Norm-Conserving Vanderbilt Pseudopotential for Quantum Espresso in UPF format
The official AiiDA plugin for Quantum ESPRESSO
Quantum Visualization Interacting Toolkit for Ab-initio Simulations
The official OpenMolcas repository is at https://gitlab.com/Molcas/OpenMolcas, this is only a mirror. OpenMolcas is a quantum chemistry software package. The key feature of OpenMolcas is the multic…
pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LAMMPS. It is almost, but not quite, entirely unlike ASE, with…