1.lammps / lammps
Public development project of the LAMMPS MD software package
- molecular-dynamics
- lammps
- simulation
- kokkos
+10 stars
from 3,112 · score 2.40
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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
+7 stars
from 1,398 · score 2.08
3.epam / Indigo
Universal cheminformatics toolkit, utilities and database search tools
- indigo
- bingo
- cheminformatics
- chemistry
- python
- dotnet
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+3 stars
from 411 · score 1.39
4.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
+2 stars
from 1,233 · score 1.10
5.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.
+1 stars
from 973 · score 0.69