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1. pymatgen pymatgen Public

   Forked from JaGeo/pymatgen

   Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It i…

   HTML

2. BAM-Project BAM-Project Public

   Repository of my 3-month internship in the Computational Materials Design group at the Federal Insitute for Material Research and Testing (BAM).

   Python

3. LobsterPy LobsterPy Public

   Forked from JaGeo/LobsterPy

   Package to automatically analyze Lobster runs

   Python

4. MolFormulasMS MolFormulasMS Public

   Project for self-teaching coding. The idea is to compute all possible and chemically reasonable molecular formulas from a given mass peak of a electron ionization mass spectrum.

   Jupyter Notebook

5. MD-Simulation MD-Simulation Public

   A self-study project and personal playground for understanding Molecular Dynamics simulations in more detail learning-by-doing.

   Fortran

6. TightRMSD TightRMSD Public

   Module for computing the root-mean-square deviation of atom positions (RMSD) of two molecular structures by matching atomic coordinates.

   C++