Johannes Margraf

@margraf
506 Followers
737 Following
609 Posts

I have put together a webapp called Q-Shape. It is a browser-based tool for quantitative coordination geometry analysis. Q-Shape has results parity with the classic SHAPE software, but aims to be much easier to use. Tests and feedback are welcome.

https://github.com/HenriqueCSJ/q-shape

#CompChem #Chemistry

GitHub - HenriqueCSJ/q-shape: A publication-quality web-based tool for analyzing coordination geometry in metal complexes using Continuous Shape Measures (CShM).

A publication-quality web-based tool for analyzing coordination geometry in metal complexes using Continuous Shape Measures (CShM). - HenriqueCSJ/q-shape

GitHub
2025 Headline of the Year nominee (July)
Happy World Poetry Day to all who celebrate. If you’re interested in writing poetry yourself, I hope this poem will be of some use.

- "What're quantum mechanics?"
- "I don't know. People who repair quantums, I suppose."

Terry Pratchett, Eric

#GNUTerryPratchett, #SpeakHisName, #Discworld

In my free time, I've been *very* slowly building @recollect, a minimalist notes app I've always wanted. The developer whose been helping me make it just finished real-time collaboration. Now I can share and edit notes with family and friends. The app, which is a PWA and works on any device, is free to use if you want to try it out at https://recollect.fyi

#Maker #PWA

We should not wait until the next pandemic or natural disaster to prepare scientists to speak.

When science is understandable, we all win. I've started a national petition calling on all institutions of higher education, and their accreditors, to require science communication and public engagement training for all STEM degrees.

Comment SIGN to get a link to this groundbreaking petition that could potentially save millions of lives.

Share + sign today, only takes a few seconds: bit.ly/3LbnfHB

#fedijobs I'm looking for a PhD Student in my group at the University of Bayreuth in Germany! The project is focused on developing #machinelearning methods that accelerate atomistic kinetic simulations in #chemistry and #materials. @jobRxiv

More details and a link to the application portal can be found here: https://www.uni-bayreuth.de/job-vacancy-keyword-ai4kin-2cc4ba9c3672f9ec

Job advertisements of the University of Bayreuth - Chair of Physical Chemistry V: Theory and Machine Learning

Fixed-Term Research Associate (m/f/d, E13 TV-L, 67 %) in the field of Machine Learning for Kinetics at Electrochemical Interfaces 

I'm looking for a PhD student to come to the beautiful University of Bayreuth (Germany) and work with me on a cool project in chemical Machine Learning for kinetics. How is the fediverse for hiring? Any recommended Hashtags?