sirmarcel/schnetpack

SchNetPack - Deep Neural Networks for Atomistic Systems

Hello! 👋

I'm Marcel, a postdoc in the COSMO Lab at EPFL in Lausanne, Switzerland. Previously, I was a doctoral student at the Fritz Haber Institute (in the NOMAD Laboratory) and TU Berlin (in the Machine Learning group).

I work on applying machine learning to materials science problems. Recently, I've particularly focused on machine-learning potentials and the computation of thermal conductivities with the Green-Kubo method. To this end, I've written the glp and gkx packages, both using jax.

Here are some other places on the internet you can have a look at:

• I'm on twitter
• I'm also on gitlab
• marcel.science is my science website
• marcel.computer is my personal website
• here's my google scholar profile page

Thanks for stopping by 🚀