Project Name | Stars | Downloads | Repos Using This | Packages Using This | Most Recent Commit | Total Releases | Latest Release | Open Issues | License | Language |
---|---|---|---|---|---|---|---|---|---|---|
Awesome Python Chemistry | 971 | 4 months ago | 2 | other | ||||||
A curated list of Python packages related to chemistry | ||||||||||
Tensormol | 190 | 6 years ago | 1 | November 08, 2017 | 16 | gpl-3.0 | Python | |||
Tensorflow + Molecules = TensorMol | ||||||||||
Packmol | 174 | 5 months ago | 1 | mit | Fortran | |||||
Packmol - Initial configurations for molecular dynamics simulations | ||||||||||
Chemlab | 173 | 2 | 6 years ago | 5 | October 25, 2016 | 11 | gpl-3.0 | Python | ||
The chemistry library you were waiting for | ||||||||||
Mdgrad | 150 | 2 years ago | 1 | mit | Python | |||||
Pytorch differentiable molecular dynamics | ||||||||||
Molecular Design Toolkit | 131 | 6 years ago | 25 | apache-2.0 | Python | |||||
Notebook-integrated tools for molecular simulation and visualization | ||||||||||
Senpai | 124 | 10 months ago | 8 | gpl-3.0 | C | |||||
Molecular dynamics simulation software | ||||||||||
Iodata | 108 | 1 | 4 months ago | 2 | July 06, 2021 | 39 | lgpl-3.0 | Python | ||
Python library for reading, writing, and converting computational chemistry file formats and generating input files. | ||||||||||
Mcmd | 74 | 3 months ago | 39 | gpl-3.0 | C++ | |||||
Monte Carlo and Molecular Dynamics Simulation Package | ||||||||||
Sharc | 50 | 3 months ago | 22 | gpl-3.0 | Python | |||||
The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of molecules. |