Ecosyste.ms: Packages

python 45 chemistry 39 quantum-chemistry 29 computational-materials-science 19 molecular-dynamics 17 molssi 16 molssi-seamm 16 SEAMM 14 materials-science 14 flowchart 12 plug-in 12 cheminformatics 11 machine-learning 10 dft 10 molecular-simulation 10 cookiecutter 9 science 8 molecular-modeling 8 conda-environment 8 conda-forge 8 python-packages 8 pytest 8 molecular-sciences 8 github-actions 8 vasp 7 computational-biology 6 molecular-dynamics-simulation 6 computational-physics 6 hacktoberfest 6 pytorch 5 crystallography 5 atomistic 5 molecules 5 simulation 5 rdkit 5 materials-informatics 5 quantum 4 gaussian 4 scaffold-trees 4 scaffold-networks 4 murcko 4 computational chemistry 4 hiers 4 atomistic-simulations 4 fragments 4 tight-binding 4 quantum-chemistry-packages 4 scaffolds 4 ab-initio 4 networkx 4 deep-learning 4 database-platform 4 distributed-computing 4 pymatgen 4 ase 4 materials-design 4 trajectory-analysis 4 physics 4 computational 4 molecular-graphics 3 pyscf 3 scaffold network 3 scaffold tree 3 DFT 3 hartree-fock 3 catalysis 3 cli 3 open-science 3 molecular dynamics 3 lammps 3 drug-discovery 3 simulations 3 molecular-mechanics 3 theoretical-chemistry 3 python3 3 crystal 3 plotting 3 analysis 3 quantum chemistry 3 defects 3 visualization 3 mdanalysis 3 molecular-fingerprints 3 dft-calculations 2 quantum-chemistry-automation 2 compchem 2 dos 2 quadrature 2 rrho 2 interpolation 2 protein-structure 2 structural-biology 2 integration 2 cubature 2 point-defects 2 semiconductors 2 psi4 2 tensorflow 2 library 2 rocm 2