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Awesome C++ Chemistry

• aws-lc 137

  

  | updated 9 months ago | Other

  AWS-LC is a general-purpose cryptographic library maintained by the AWS Cryptography team for AWS and their customers. It іs based on code from the Google BoringSSL project and the OpenSSL project.

• chemfiles 157

  

  | updated about 2 months ago | BSD 3-Clause "New...

  Library for reading and writing chemistry files

• cpptraj 117

  

  | updated about 2 months ago | Other

  Biomolecular simulation trajectory/data analysis.

• cuml 3,864

  

  | updated about 1 month ago | Apache License 2.0

  cuML - RAPIDS Machine Learning Library

• gromacs 652

  

  | updated 15 days ago | GNU Lesser Genera...

  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.

• HighFive 626

  

  | updated 24 days ago | Boost Software Li...

  HighFive - Header-only C++ HDF5 interface

• lammps 2,050

  

  | updated about 22 hours ago | GNU General Publi...

  Public development project of the LAMMPS MD software package

• madness 167

  

  | updated 6 days ago | GNU General Publi...

  Multiresolution Adaptive Numerical Environment for Scientific Simulation

• mpqc 63

  

  | updated 9 months ago

  The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time independent Schrödinger equation.

• psi4 885

  

  | updated 3 months ago | GNU Lesser Genera...

  Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

• reaktoro 145

  

  | updated 23 days ago | GNU Lesser Genera...

  a unified framework for modeling chemically reactive systems

• seams-core 33

  

  | updated 8 months ago | MIT License

  The d-SEAMS C++ core engine

• XtalOpt 35

  

  | updated about 1 year ago | Other

  Official public repository for the XtalOpt crystallographic evolutionary algorithm