This repository contains Jupyter notebooks for VeloxChem. Read more about VeloxChem on our website (https://veloxchem.org/) or on our
The Workflow folder contains Jupyter Notebook in connection to the VeloxChem Quantum–Classical Interoperability article published in JPCA:
The Watoc folder contains Jupyter Notebook used for the VeloxChem booth during the Watoc 2025 Conference.
The Phymol folder contains files and Jupyter Notebooks used for the PHYMOL Training School 3 in Budapest, 2025
The Lumi folder contains files and Jupyter Notebooks used for the LUMI workshop, 26.-27.5.2025, CSC Training Facilities, Espoo, Finland (https://www.lumi-supercomputer.eu/events/veloxchem-on-lumi/)
The SMILES_to_TS folder contains the Jupyter Notebook in connection to the SMILES to transition state article published in JCC:
