ChemistryAtlas Code
pierrehirel/atomsk
Quantum chemistry and simulationGitHubsource codeab-initioatomeyeatomic-designatomistic-simulationscheminformaticscifcrystal-builderdislocationfile-conversion
Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
Why it is useful: Quantum chemistry and simulation repository for chemistry, cheminformatics, molecular ML, simulation, synthesis, or drug discovery workflows.
GitHub signals: 246 stars, 82 forks, primary language: Fortran.
Homepage: https://atomsk.univ-lille.fr
Citation: GitHub repository: pierrehirel/atomsk