1.lammps / lammps
Public development project of the LAMMPS MD software package
- molecular-dynamics
- lammps
- simulation
- kokkos
+123 stars
from 2,999 · score 4.82
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2.openbabel / openbabel
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
- chemistry
- chemical-data
- cheminformatics
- c-plus-plus
- chemical-toolbox
+44 stars
from 1,361 · score 3.81
3.psi4 / psi4
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
- quantum-chemistry
- c-plus-plus
- python
- computational-chemistry
- chemistry
- physics
+29 stars
from 1,206 · score 3.40
4.gromacs / gromacs
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.
+29 stars
from 945 · score 3.40
5.epam / Indigo
Universal cheminformatics toolkit, utilities and database search tools
- indigo
- bingo
- cheminformatics
- chemistry
- python
- dotnet
- +9 more
+12 stars
from 402 · score 2.56
6.reaktoro / reaktoro
a unified framework for modeling chemically reactive systems
- chemical-equilibrium
- chemical-kinetics
- reactive-transport
- chemical-reactions
- geochemical
- geochemical-modeling
+6 stars
from 216 · score 1.95
7.d-SEAMS / seams-core
The d-SEAMS C++ core engine
- molecular-dynamics-simulation
- molecular-dynamics
- trajectory-analysis
- lua
- nix
- d-seams
- +8 more
+3 stars
from 40 · score 1.39