lmmentel / mendeleev Star 220 Code Issues Pull requests Discussions A python package for accessing various properties of elements, ions and isotopes in the periodic table of elements. chemistry ions periodic-table isotopes elements mendeleev physical-properties electronegativity periodic-tables electronegativity-scales isotope-properties Updated Oct 1, 2024 Python
mqcomplab / SIE_descriptors Star 3 Code Issues Pull requests quantifying specific ion effects through charge transfer models python dft ions charge-transfer Updated Apr 16, 2023 Python
fill-10 / hop_lmp Star 3 Code Issues Pull requests ion hopping mechanism for pdb and lammps trj ionic simulation pdb molecular-dynamics molecular-dynamics-simulation ions lammps md Updated Sep 11, 2023 Python
sahaua / pkaESSRIM Star 0 Code Issues Pull requests The pkaESSRIM program ions simulations spectra neutrons recoil irradiation pka radiation-effects Updated Aug 25, 2024 Python