Stars
The Modular and Open-source Implicit Solvation Toolkit (MOIST)
Notebooks für das Buch Machine Learning - kurz & gut
Course material for an undergraduate quantum chemistry lab class
Thermal and photochemical reaction path optimization and discovery
An efficient and fully parallelized pure python DFT and electronic structure code with GPU acceleration through just-in-time compilation
AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations
Minimalistic geometry optimizer for molecules using the UMA MLIP models. Allows for single structure and batch optimization, both sequential and in parallel batches on GPUs.
The release-only repository of the subsystem focused quantum chemistry code Serenity
Fortran command Line Arguments Parser for poor people
Simple MPL-2.0-licensed C++ geometry processing library.
Flexible solvation benchmark and analysis tool for evaluating (implicit) solvation models on the large and conformationally flexible molecules.
Command line argument parsing for Fortran
A code to generate atomic structure with symmetry
Interactive roadmaps, guides and other educational content to help developers grow in their careers.
Chemoinformatics toolkit with support for inorganic molecules
A Python software package for saddle point optimization and minimization of atomic systems.
A curated list of delightful productivity resources.
NWChem: Open Source High-Performance Computational Chemistry
DFTB+ general package for performing fast atomistic simulations
Domain specific library for electronic structure calculations