Jimmy Kromann

rmsd. Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format

eink-art-gallery. Python

dotfiles. My cross-platform environment setup. It is not overkill to have CI/CD test and Makefile for your configurations!

no-setup. Script for setup of Ubuntu LTS, based on tile WM (i3) and the ubuntu minimal CD

qml-tutorial-forces. Tutorial for training on atomistic forces and running molecular dynamics

dotfiles.x. Dotfiles for desktop enviroment (mostly i3wm)

blog. charnley.github.io/blog

chemhelp. Interface between Quantum Chemistry programs and RDKit

web-user-interface. A small CSS (and JS) frame for easy web-application interfaces.

xyz2mol. Converts and xyz file to an RDKit mol object

convert-in-terminal. Simple convert and math script, for when you don't want to open a browser

qml-conformers. Predict conformational energies of a SDF/XYZ file using QML

doi2bib. Convert DOI URI to Latex BIB

qml-md. QML interface for doing MD in VR

protonation-learning. Python

matplotlib-views. Views for various common matplotlib plots

regiosqm. Implementation of RegioSQM (Python & Svelte Application)

tutorial. Tutorials for machine learning with the QML library

optimize_gamess_parameters. Optimizing some GAMESS parameters