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Zotero is a free, easy-to-use tool to help you collect, organize, annotate, cite, and share your research sources.
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
variational two-electron reduced density matrix method
Terraforming Mars Boardgame
Program package for the quantum mechanical calculation of EI mass spectra using automated reaction network exploration
Fast computation of a gaussian and its derivative on a grid.
VeloxChem is a Python-based open source quantum chemistry software developed for computing molecular properties and a variety of spectroscopies from response theory.
Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory.
Routine that computes the numerical Laplace weights and exponents of orbital energy denominators using the minimax approximation
Libint: high-performance library for computing Gaussian integrals in quantum mechanics
Run compilers interactively from your web browser and interact with the assembly
A next generation Python CMake adaptor and Python API for plugins
Parsers and algorithms for computational chemistry logfiles
An example combining scikit-build and pybind11
Seamless operability between C++11 and Python
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, etc) in the Gaussian basis set discretization of Kohn-Sham d…
🎡 Build Python wheels for all the platforms with minimal configuration.
Semiempirical Extended Tight-Binding Program Package
Standardise code formating for cmake projects with git and clang-format