We are a group of researchers exploring the fields of molecular physics, spectroscopy, and theoretical chemistry. Some of us do this in universities, others in our spare time. Our goal isn't just to publish papers in scientific journals, we want to share our results and ideas in a way that's clear and accessible. That includes the code, tools, and computational tricks we use to get our results, so others can build on them, test, and take them further. We believe science should be open, reproducible, and collaborative, and we're here to push the limits of what's computationally possible.
isotope_nqr - Simulations of isotope substitution effects on nuclear-quadrupole hyperfine interactions and spin polarization.
The examples include cases of spin-symmetry breaking in
richmol - A Python package for simulations of rotational and rovibrational molecular dynamics in fields and computations of molecular spectra.
Developed as part of ongoing research projects, it continues to evolve, with new features added in response to project needs and community interest.
vibrojet - A Python package built on JAX, for computing kinetic and potential energy operators of molecules and their Taylor series expansions.
rotational_clusters - A repository containing code for computing highly-excited rovibrational states of a triatomic molecule, including nuclear-spin hyperfine effects.
As an example, for the
flows - A variational framework for computing vibrational and rovibrational states of molecules, leveraging normalizing flows for optimizing molecular basis sets.
- External repository https://gitlab.desy.de/CMI/CMI-public/flows
symm-flows - Simulations of vibrational states of molecules with symmetry-aware normalizing flows for optimizing vibrational coordinates.
The repository contains all code used to compute results in the publication "Adaptive Vibrational Coordinates via Symmetry-Aware Normalizing Flows"
We welcome contributions, collaborations, and discussions! Feel free to explore our repositories and open issues.