Webpages tagged with «Kabsch algorithm»

Illustration of molekyles and a photo of one of the autors, Henrique. He is a young man with black hair and a beard,, smiles.

New paper on clustering of molecular configurations using a solvent-informed approach

Published July 3, 2025 12:25 PM

In a recent article in the Journal of Chemical Theory and Computation, researcher Henrique Musseli Cezar and Rafael Bicudo Ribeiro, a PhD student from the University of São Paulo, introduce clusttraj, a Python package for solvent-informed clustering of molecular configurations using unsupervised machine learning.