VeloxChem

You can now define some default coloring per element in VIAMD. On top of it, you can choose a specific atom-type coloring. Also works for @veloxchem.bsky.social files. #compchem

#compchem colleagues,

Want to learn about @veloxchem.bsky.social and @viamd.bsky.social?

Join us at The eChem workshop "Quantum Chemistry with Jupyter Notebooks", will take place in Marseille (France) from May 18th to May 22nd, 2026.

Information & registration:
echemarseille26.sciencesconf.org

Have a jiggly weekend! #compchem

Thanks Henrique. We are working on it...

I keep reading good things about @veloxchem.bsky.social . I hope the software is growing fast. #CompChem

VeloxChem Quantum–Classical Interoperability for Modeling of Complex Molecular Systems Being a program written primarily in Python that strictly adheres to modern object-oriented software engineering and parallel programming practices, VeloxChem is shown to be suitable for the development of (semi)automatized workflows that extend its scope from first-principles quantum chemical purism to hybrid quantum–classical interoperability and some degree of semiempiricism. Methods are presented for building complex systems such as metal–organic frameworks, constructing molecular mechanics and interpolation mechanics force fields, conformer searches, system solvation, determining free energies of solvation, and determining free energy profiles of reaction pathways using the empirical valence bond method. The implementations are made intuitive with opportunities for interactive plotting and 3D molecular structure illustrations through the use of Jupyter notebooks.

Check out our latest paper! #compchem You will find descriptions and short examples of how VeloxChem integrates quantum chemistry with classical methods.
doi.org/10.1021/acs....

You can now save Ultra HD (8k) resolution screenshot in VIAMD, with or without the GUI. Here illustrated on a visualization of a Moebius ring calculated with @veloxchem.bsky.social. #compchem

Come and visit us at the @veloxchem.bsky.social booth at #watoc #compchem.

Road trip to #watoc! See you there. #compchem

See you there. I'll be at the @veloxchem.bsky.social booth. Presenting our QM software as well as @viamd.bsky.social. #WATOC #compchem

In addition to our website veloxchem.org, we are now opening the discussion on github, this is the place to exchange and ask questions about veloxchem (github.com/orgs/VeloxCh...). #compchem

VeloxChem on LUMI workshop - CSC This workshop introduces participants to quantum chemistry simulations using VeloxChem on the LUMI supercomputer, with a focus on utilizing the GPU resources on LUMI-G for high-performance electronic ...

Want to know more about Veloxchem and @viamd.bsky.social. Join us for a hands-on workshop and learn how to unlock the power of @lumi-supercomputer.eu for quantum chemistry using VeloxChem! Date and Place: May 26–27, 2025, CSC. Info and registration: csc.fi/en/training-... #compchem